From: flavio seixas (oivalf_nix_at_yahoo.com)
Date: Sat Jun 04 2011 - 07:53:08 CDT
A Friend of mine Ranyere Deyler help me with similar problem. Thanks for him for this script.
Maybe it could help you.
The steps are just a gess. You must change it if you want a slow/fast anneal.
Regards,
Flavio
#############################################################
## ADJUSTABLE PARAMETERS ##
#############################################################
structure PROT_wb.psf
coordinates PROT_wb.pdb
set temperature 300
set outputname PROT_wb_eq
firsttimestep 0
#############################################################
## SIMULATION PARAMETERS ##
#############################################################
# Input
paraTypeCharmm on
parameters par_all27_prot_lipid_na.inp
temperature $temperature
# Force-Field Parameters
exclude scaled1-4
1-4scaling 1.0
cutoff 12.0
switching on
switchdist 10.0
pairlistdist 13.5
# Integrator Parameters
timestep 1.0 ;# 1fs/step
rigidBonds all ;# needed for 2fs steps
nonbondedFreq 1
fullElectFrequency 2
stepspercycle 10
# Constant Temperature Control
langevin on ;# do langevin dynamics
langevinDamping 5 ;# damping coefficient (gamma) of 5/ps
langevinTemp $temperature
langevinHydrogen off ;# don't couple langevin bath to hydrogens
# Periodic Boundary Conditions
cellBasisVector1 86. 0. 0.
cellBasisVector2 0. 100.5 0--0-1709863495-1307191988=:29463--
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