From: johan strumpfer (johanstr_at_ks.uiuc.edu)
Date: Sun Jul 03 2011 - 20:53:47 CDT
NVT = constant volume, constant temperature and constant particle number.
NPT = constant pressure, constant temperature and constant particle number.
i.e., if you turn off the pressure control, you don't have constant
pressure anymore, thus NVT.
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Johan Strumpfer: johanstr_at_ks.uiuc.edu www.ks.uiuc.edu/~johanstr
Theoretical and Computational Biophysics Group
3115 Beckman Institute
University of Illinois at Urbana-Champaign
405 N. Mathews
Urbana, IL 61801, USA
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On Sun, Jul 3, 2011 at 8:36 PM, bharat gupta <bharat.85.monu_at_gmail.com> wrote:
> Hi,
> I want to know that the following parameters are for npt or nvt
> equilibration :-
>
> dielectric 1.0
> coordinates ../common/complex_ionized.pdb
> outputEnergies 1000
> binaryoutput no
> DCDFreq 1000
> restartFreq 1000
> binCoordinates ./complex_min.restart.coor
> binaryrestart yes
> structure ../common/complex_ionized.psf
> paraTypeCharmm on
> parameters ../common/par_all27_prot_na.prm
> exclude scaled1-4
> 1-4scaling 1.0
> switching on
> switchdist 8.0
> cutoff 12.0
> pairlistdist 13.5
> margin 2.0
> stepspercycle 20
> extendedSystem ./complex_min.xsc
> outputname equilibrated
> # Periodic Boundary Conditions
> #cellBasisVector1 62.6 0.0 0.0
> #cellBasisVector2 0.0 52.0 0.0
> #cellBasisVector3 0.0 0.0 46.6
> #cellOrigin 8.35 69.64 -10.16
>
>
> berendsenPressure on
> berendsenPressureTarget 1.01325 # atmospheric pressure
> berendsenPressureCompressibility 4.57e-5 # liquid water
> berendsenPressureRelaxationTime 100.0
> berendsenPressureFreq 10
> temperature 0.5 # starting at 0.5 K
> reassignFreq 100
> reassignIncr 0.5
> reassignHold 300 # target T: 300 K
> numsteps 100000
>
>
> If its for npt, what changes are needed to make it for nvt or vice versa??
>
>
> --
> Bharat
> Ph.D. Candidate
>
>
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