Re: Equilibration - NVT & NPT

From: bharat gupta (
Date: Thu Jun 30 2011 - 01:36:56 CDT


After carrying out a minimization for 30000 steps, I have to go for NVT and
NPT equiilibration. What should be the input file for NVT equlibration step
??... These are the parameters that I am using for NVT and NPT


# Integrator Parameters
timestep 2.0 ;# 2fs/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


I don't know what parameters to use ??

Pls help..

Also, I want to know that after finishing the equilibration , what all
parameters we need to give to simulate my system for 10ns.

Ph.D. Candidate
Room No. : 7202A, 2nd Floor
Biomolecular Engineering Laboratory
Division of Chemical Engineering and Polymer Science
Pusan National University
Busan -609735
South Korea
Lab phone no. - +82-51-510-3680, +82-51-583-8343
Mobile no. - 010-5818-3680
E-mail :

This archive was generated by hypermail 2.1.6 : Mon Dec 31 2012 - 23:20:30 CST