From: bharat gupta (bharat.85.monu_at_gmail.com)
Date: Thu Jun 30 2011 - 01:36:56 CDT
HI,
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
equilibration.
NVT:-
# 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
NPT:-
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.
-- Bharat 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 : monu46010_at_yahoo.com
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