From: James Starlight (jmsstarlight_at_gmail.com)
Date: Wed Jun 05 2013 - 05:22:28 CDT
Today I've tried to perform small simulation of the water-soluble protein
(gfp with embedded chromophore).
After minimisation + nvt+ nvp equilibration with applied position
restraines to all protein atom my simulation was crushed during begining of
the production run with the eror
LDB: =============== DONE WITH MIGRATION ================ 57.1231
Info: Benchmark time: 4 CPUs 0.055768 s/step 0.322732 days/ns 108.641 MB
memory
ERROR: Constraint failure in RATTLE algorithm for atom 938!
ERROR: Constraint failure; simulation has become unstable.
ERROR: Exiting prematurely; see error messages above.
====================================================
WallClock: 57.500668 CPUTime: 57.500668 Memory: 108.890625 MB
Program finished.
According to the error 938 atom correspond to the N-term of the residue
connected to the chromophore of my GFP which I've included to the rest of
backbone by means of psfgen.
Also I've observed behavior of my system during minimisation and
equilibration and didnt observe any significant artifacts (the geometry of
the chromophore and connected to it residues was correct).
Below you can see my parameters of simulation.
structure ionized.psf
coordinates ionized.pdb
outputName md
bincoordinates npt.restart.coor
binvelocities npt.restart.vel
extendedSystem npt.restart.xsc
# Input
paraTypeCharmm on
parameters par_all27_prot_lipid.inp
parameters FP.prm
cellBasisVector1 62.0 0. 0.0
cellBasisVector2 0.0 80.0 0.0
cellBasisVector3 0.0 0 62.0
cellOrigin 31.0 40.0 31.0
wrapAll on
# Force-Field Parameters
exclude scaled1-4
1-4scaling 1.0
cutoff 12.0
switching on
switchdist 10.0
pairlistdist 14.0
# Integrator Parameters
timestep 2.0 ;# 2fs/step
rigidBonds all ;# needed for 2fs steps
nonbondedFreq 1
fullElectFrequency 2
stepspercycle 10
#PME (for full-system periodic electrostatics)
PME yes
PMEGridSpacing 1.0
# Constant Temperature Control
langevin on ;# do langevin dynamics
langevinDamping 2 ;# damping coefficient (gamma) of 5/ps
langevinTemp 310
langevinHydrogen no ;# don't couple langevin bath to hydrogens
# Constant Pressure Control (variable volume)
useGroupPressure yes ;# needed for 2fs steps
useFlexibleCell no ;# no for water box, yes for membrane
useConstantArea no ;# no for water box, yes for membrane
langevinPiston on
langevinPistonTarget 1.01325 ;# in bar -> 1 atm
langevinPistonPeriod 200.0
langevinPistonDecay 500.0
langevinPistonTemp 310
Does it contain any errors assuming that I'm simulating water soluble
protein in NPT conditions?
2) Could you provide me with the example of the input file for psfgen for
automate hydrogen addition according to the existing protonation state ?
I've tried to save my structure from VMD (according to the tutorial) but
the hydrogens havent been added in that case
Thanks for any suggestions,
James
2013/6/4 Giacomo Fiorin <giacomo.fiorin_at_gmail.com>
> also I found that conf file should lack for barostat parameters (
>> simulation in NVT with weak coupling), shouldn't it ? Where I can read
>> about NAMD equilibration protocols?
>>
>
> The NAMD manual!
>
>
>> 2) I have some problems with atom names (primarily with names of
>> hydrogens) when I use charm36 (no problems with charm27) assuming that I
>> add hydrogens by means of pdb2pqr where protonation state assigned with the
>> charmm force field
>>
>
> Use psfgen to add the hydrogens again.
>
>
>>
>>
>> James
>>
>> 2013/6/4 Giacomo Fiorin <giacomo.fiorin_at_gmail.com>
>>
>>> Hello James, atom selections in VMD are your best friend here. First
>>> create a selection (VMD documentation is awesome for this) then:
>>>
>>> 1) use the measure minmax command
>>> 2) set the PDB occupancy for each atom to the force constant
>>>
>>> About the force field: why do you assume that charmm36, just because
>>> it's newer, doesn't contain the previous charmm27 parameters?
>>>
>>> G.
>>>
>>>
>>> On Tue, Jun 4, 2013 at 10:33 AM, James Starlight <jmsstarlight_at_gmail.com
>>> > wrote:
>>>
>>>> Dear colleagues!
>>>>
>>>> I've examined carefully basic NAMD tutorial (simulation of ubiquiteen)
>>>> and briefly examined more advanced tutorials. Unfortunately I could not
>>>> find answers on the questions
>>>>
>>>> 1) How quickly PBC vectors could be defined based on the dimensions of
>>>> my system? (e.g I can define on each vector manually in VMD and show it by
>>>> means of pbc box but I'm looking in more quick way to define box dimensions
>>>> automatically and then add it to the conf file).
>>>>
>>>> 2) Is there any automatic tools for generation of the position
>>>> restraints on the specific column in the pdb file ?
>>>> I'll be thankful if you show me tutorial where both of that aspects as
>>>> well as basic of the equilibration in namd was described.
>>>>
>>>> also I'm looking for the charm27 (prm and imp files) parameters with
>>>> CMAP correcrions where parameters for lipids protein and waters-ions have
>>>> been present. On the MacKerel webpage I found only newest charm36 params
>>>>
>>>> James
>>>>
>>>>
>>>>
>>>> 2013/6/4 Ajasja Ljubetič <ajasja.ljubetic_at_gmail.com>
>>>>
>>>>> Did you go through all the wonderful tutorials on NAMD<http://www.ks.uiuc.edu/Training/Tutorials/namd-index.html>?
>>>>> The answers to both questions are there.
>>>>>
>>>>>
>>>>>
>>>>> On 4 June 2013 15:25, James Starlight <jmsstarlight_at_gmail.com> wrote:
>>>>>
>>>>>> Also some methodological questions
>>>>>>
>>>>>> 1- How I could properly define PBC vectors based on the input pdb ?
>>>>>> ( for comparison gromacs gro format contain box vectors on the last string
>>>>>> of the structure file ) Is there some VMD plugin to define pbc
>>>>>> automatically ?
>>>>>>
>>>>>> 2- Defining constraints on the conf file
>>>>>>
>>>>>> #constraints
>>>>>> constraints on
>>>>>> consref ???
>>>>>> conskfile ???
>>>>>> conskcol X
>>>>>>
>>>>>> its important to define atoms on which that constraints will be
>>>>>> included (??? in the above script where it correspond to the only protein
>>>>>> atom) How it could be done?
>>>>>>
>>>>>>
>>>>>> James
>>>>>>
>>>>>> 2013/6/4 James Starlight <jmsstarlight_at_gmail.com>
>>>>>>
>>>>>>> Hi Norman!
>>>>>>>
>>>>>>> Thanks for suggestions again. Could you also help with the psfgen
>>>>>>> (Above I've described my problem)
>>>>>>>
>>>>>>> Here script that I used
>>>>>>>
>>>>>>> package require psfgen
>>>>>>> resetpsf
>>>>>>> topology top_crq_final.inp
>>>>>>>
>>>>>>> topology top_all36_prot.rtf
>>>>>>> pdbalias residue HIS HSE
>>>>>>> segment A {
>>>>>>> pdb prot_charm1.pdb
>>>>>>> first Nter
>>>>>>> last NONE
>>>>>>> }
>>>>>>> coordpdb prot_charm1.pdb A
>>>>>>>
>>>>>>> segment B {
>>>>>>> first NONE
>>>>>>> last Cter
>>>>>>> pdb prot_charm2.pdb
>>>>>>>
>>>>>>> }
>>>>>>> coordpdb prot_charm2.pdb B
>>>>>>>
>>>>>>>
>>>>>>> segment C {
>>>>>>> pdb crq.pdb
>>>>>>> first NONE
>>>>>>> last NONE
>>>>>>> }
>>>>>>> coordpdb crq.pdb C
>>>>>>>
>>>>>>> guesscoord
>>>>>>> patch link A:64 C:65
>>>>>>> patch link C:65 B:69
>>>>>>>
>>>>>>> writepsf dhp-output.psf
>>>>>>> writepdb dhp-output.pdb
>>>>>>>
>>>>>>> Here link correspond to the imaginary connection which I've found in
>>>>>>> the charm36 params
>>>>>>>
>>>>>>> PRES LINK 0.00 ! linkage for IMAGES or for joining segments
>>>>>>> ! 1 refers to previous (N terminal)
>>>>>>> ! 2 refers to next (C terminal)
>>>>>>> ! use in a patch statement
>>>>>>> ! follow with AUTOgenerate ANGLes DIHEdrals
>>>>>>> command
>>>>>>> BOND 1C 2N
>>>>>>> !the need for the explicit specification of angles and dihedrals in
>>>>>>> !patches linking images has not been tested
>>>>>>> !ANGLE 1C 2N 2CA 1CA 1C 2N
>>>>>>> !ANGLE 1O 1C 2N 1C 2N 2HN
>>>>>>> !DIHE 1C 2N 2CA 2C 1C 2N 2CA 2HA 1C 2N 2CA 2CB
>>>>>>> !DIHE 1HA 1CA 1C 2N 1N 1CA 1C 2N 1CB 1CA 1C 2N
>>>>>>> !DIHE 1CA 1C 2N 2HN 1CA 1C 2N 2CA
>>>>>>> !DIHE 1O 1C 2N 2HN 1O 1C 2N 2CA
>>>>>>> IMPR 2N 1C 2CA 2HN 1C 1CA 2N 1O
>>>>>>> IC 1N 1CA 1C 2N 0.0000 0.0000 180.0000 0.0000 0.0000
>>>>>>> IC 2N 1CA *1C 1O 0.0000 0.0000 180.0000 0.0000 0.0000
>>>>>>> IC 1CA 1C 2N 2CA 0.0000 0.0000 180.0000 0.0000 0.0000
>>>>>>> IC 1C 2N 2CA 2C 0.0000 0.0000 180.0000 0.0000 0.0000
>>>>>>> IC 1C 2CA *2N 2HN 0.0000 0.0000 180.0000 0.0000 0.0000
>>>>>>>
>>>>>>>
>>>>>>> This produces reasonable geometry of chromophore embedded into the
>>>>>>> rest of the GFP barell but As I understood from the description I should
>>>>>>> provide some extra parameters for dihedrals and impropers for that
>>>>>>> connector regions. Assuming that chromophore is the part of the rest of
>>>>>>> backbone and standart parameters could be used from the backbone aminoacids
>>>>>>> how I could specifi it for that case ?
>>>>>>>
>>>>>>>
>>>>>>> Thanks for help,
>>>>>>>
>>>>>>> James
>>>>>>>
>>>>>>> 2013/6/4 James Starlight <jmsstarlight_at_gmail.com>
>>>>>>>
>>>>>>>> Hi Norman!
>>>>>>>>
>>>>>>>> Thanks for suggestions again. Could you also help with the psfgen
>>>>>>>> (Above I've described my problem)
>>>>>>>>
>>>>>>>> Here script that I used
>>>>>>>>
>>>>>>>> package require psfgen
>>>>>>>> resetpsf
>>>>>>>> topology top_crq_final.inp
>>>>>>>>
>>>>>>>> topology top_all36_prot.rtf
>>>>>>>> pdbalias residue HIS HSE
>>>>>>>> segment A {
>>>>>>>> pdb prot_charm1.pdb
>>>>>>>> first Nter
>>>>>>>> last NONE
>>>>>>>> }
>>>>>>>> coordpdb prot_charm1.pdb A
>>>>>>>>
>>>>>>>> segment B {
>>>>>>>> first NONE
>>>>>>>> last Cter
>>>>>>>> pdb prot_charm2.pdb
>>>>>>>>
>>>>>>>> }
>>>>>>>> coordpdb prot_charm2.pdb B
>>>>>>>>
>>>>>>>>
>>>>>>>> segment C {
>>>>>>>> pdb crq.pdb
>>>>>>>> first NONE
>>>>>>>> last NONE
>>>>>>>> }
>>>>>>>> coordpdb crq.pdb C
>>>>>>>>
>>>>>>>> guesscoord
>>>>>>>> patch link A:64 C:65
>>>>>>>> patch link C:65 B:69
>>>>>>>>
>>>>>>>> writepsf dhp-output.psf
>>>>>>>> writepdb dhp-output.pdb
>>>>>>>>
>>>>>>>> Here link correspond to the imaginary connection which I've found
>>>>>>>> in the charm36 params
>>>>>>>>
>>>>>>>> PRES LINK 0.00 ! linkage for IMAGES or for joining segments
>>>>>>>> ! 1 refers to previous (N terminal)
>>>>>>>> ! 2 refers to next (C terminal)
>>>>>>>> ! use in a patch statement
>>>>>>>> ! follow with AUTOgenerate ANGLes DIHEdrals
>>>>>>>> command
>>>>>>>> BOND 1C 2N
>>>>>>>> !the need for the explicit specification of angles and dihedrals in
>>>>>>>> !patches linking images has not been tested
>>>>>>>> !ANGLE 1C 2N 2CA 1CA 1C 2N
>>>>>>>> !ANGLE 1O 1C 2N 1C 2N 2HN
>>>>>>>> !DIHE 1C 2N 2CA 2C 1C 2N 2CA 2HA 1C 2N 2CA 2CB
>>>>>>>> !DIHE 1HA 1CA 1C 2N 1N 1CA 1C 2N 1CB 1CA 1C 2N
>>>>>>>> !DIHE 1CA 1C 2N 2HN 1CA 1C 2N 2CA
>>>>>>>> !DIHE 1O 1C 2N 2HN 1O 1C 2N 2CA
>>>>>>>> IMPR 2N 1C 2CA 2HN 1C 1CA 2N 1O
>>>>>>>> IC 1N 1CA 1C 2N 0.0000 0.0000 180.0000 0.0000 0.0000
>>>>>>>> IC 2N 1CA *1C 1O 0.0000 0.0000 180.0000 0.0000 0.0000
>>>>>>>> IC 1CA 1C 2N 2CA 0.0000 0.0000 180.0000 0.0000 0.0000
>>>>>>>> IC 1C 2N 2CA 2C 0.0000 0.0000 180.0000 0.0000 0.0000
>>>>>>>> IC 1C 2CA *2N 2HN 0.0000 0.0000 180.0000 0.0000 0.0000
>>>>>>>>
>>>>>>>>
>>>>>>>> This produces reasonable geometry of chromophore embedded into the
>>>>>>>> rest of the GFP barell but As I understood from the description I should
>>>>>>>> provide some extra parameters for dihedrals and impropers for that
>>>>>>>> connector regions. Assuming that chromophore is the part of the rest of
>>>>>>>> backbone and standart parameters could be used from the backbone aminoacids
>>>>>>>> how I could specifi it for that case ?
>>>>>>>>
>>>>>>>>
>>>>>>>> Thanks for help,
>>>>>>>>
>>>>>>>> James
>>>>>>>>
>>>>>>>>
>>>>>>>> 2013/6/4 Norman Geist <norman.geist_at_uni-greifswald.de>
>>>>>>>>
>>>>>>>>> *Von:* owner-namd-l_at_ks.uiuc.edu [mailto:
>>>>>>>>> owner-namd-l_at_ks.uiuc.edu] *Im Auftrag von *James Starlight
>>>>>>>>> *Gesendet:* Montag, 3. Juni 2013 16:09
>>>>>>>>> *An:* namd-l_at_ks.uiuc.edu
>>>>>>>>> *Betreff:* namd-l: First meeting with NAMD****
>>>>>>>>>
>>>>>>>>> ** **
>>>>>>>>>
>>>>>>>>> Dear NAMD users!
>>>>>>>>>
>>>>>>>>> Hi james,****
>>>>>>>>>
>>>>>>>>> ** **
>>>>>>>>>
>>>>>>>>>
>>>>>>>>> Recently I've tried to launch my first simulation on NAMD :)
>>>>>>>>> (previously I've used Gromacs ).
>>>>>>>>> My questions:
>>>>>>>>>
>>>>>>>>>
>>>>>>>>> 1) Typical gromacs simulation consist of energy minimization +
>>>>>>>>> equilibration in NPT ensemble (with position restraints applied on each
>>>>>>>>> atoms of protein) + production run.
>>>>>>>>>
>>>>>>>>> As I understood minimization should explicitly defined in the conf
>>>>>>>>> file
>>>>>>>>>
>>>>>>>>> # Minimization
>>>>>>>>> minimize 100
>>>>>>>>> reinitvels $temperature
>>>>>>>>>
>>>>>>>>> run 5000000
>>>>>>>>>
>>>>>>>>> but what about equilibration stage ?
>>>>>>>>> How I can perform short simulation with the applied porses prior
>>>>>>>>> to the production run?
>>>>>>>>>
>>>>>>>>> We usually have the following simulation protocol:****
>>>>>>>>>
>>>>>>>>> **1. **Minimization for some thousand steps, depending on
>>>>>>>>> system size (check if TOTAL energy converges)****
>>>>>>>>>
>>>>>>>>> **2. **Heating up using Langevin thermostat (there are
>>>>>>>>> multiple methods and thermostats available)****
>>>>>>>>>
>>>>>>>>> **3. **Constant Pressure (remove vacuum bubbles from solvent
>>>>>>>>> using piston barostat, also other choices available)****
>>>>>>>>>
>>>>>>>>> **4. **Heat again as pressure could have changed anything****
>>>>>>>>>
>>>>>>>>> **5. **Free simulation <- production run****
>>>>>>>>>
>>>>>>>>> Each of these steps is represented by a own namd script.
>>>>>>>>> Additionally, each step uses the final coordinates and velocities from the
>>>>>>>>> step before, except minimization which start from the initial structure of
>>>>>>>>> course.****
>>>>>>>>>
>>>>>>>>>
>>>>>>>>> 2) How I can monitor total performance of the GPU utilized in the
>>>>>>>>> simulation assuming that I use CUDA.****
>>>>>>>>>
>>>>>>>>> ** **
>>>>>>>>>
>>>>>>>>> Depending on what kind of GPU you got, you can try nvidia-smi to
>>>>>>>>> check for the utilization (I guess only for Tesla). But as others already
>>>>>>>>> said, you should use the CPU:GPU ratio and configuration, that comes with
>>>>>>>>> the smallest time/step. Additionally, for most system sizes I got a nice
>>>>>>>>> almost two-fold speedup by using “twoawayx yes” in my namd script, you
>>>>>>>>> should try the difference. To be sure to get the best performance, it’s
>>>>>>>>> worth it to do some benchmarks.****
>>>>>>>>>
>>>>>>>>>
>>>>>>>>>
>>>>>>>>> 3) I have parameters ( prm and inp files) for some non-standard
>>>>>>>>> residue ( GFP chromophore). for this protein I'd like to make model
>>>>>>>>> (including protein covalently bonded to the chromophore and solvent) and
>>>>>>>>> perform simulation.
>>>>>>>>> Could you provide me with the example or short tutorial for such
>>>>>>>>> task?
>>>>>>>>>
>>>>>>>>> See VMD and psfgen. Additionally search for the NAMD Tutorial on
>>>>>>>>> the net, which is a really nice for starting for both NAMD and VMD.
>>>>>>>>> ****
>>>>>>>>>
>>>>>>>>>
>>>>>>>>> Thanks for help,
>>>>>>>>>
>>>>>>>>>
>>>>>>>>> James****
>>>>>>>>>
>>>>>>>>
>>>>>>>>
>>>>>>>
>>>>>>
>>>>>
>>>>
>>>
>>
>>
>
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