Re: namd simulation input file setting from NPT to NVT

From: Yi Lun Lee (ylee45_at_students.tntech.edu)
Date: Mon Sep 10 2018 - 11:19:14 CDT

Hi Joshua,

When I convert NPT to NVT system, I increase the volume two times bigger than the original volume.

In the system has some liquid vapor.

In this situation how do i setting the input file for this part

# Constant Pressure Control (variable volume)
useGroupPressure ;# needed for rigidBonds
useFlexibleCell
useConstantArea
langevinPiston
langevinPistonTarget
langevinPistonPeriod
langevinPistonDecay
langevinPistonTemp $temperature

Thank you for your comments in advance

Lee

________________________________
From: Vermaas, Joshua <Joshua.Vermaas_at_nrel.gov>
Sent: Thursday, September 6, 2018 5:04:20 PM
To: namd-l_at_ks.uiuc.edu; Yi Lun Lee
Subject: RE: namd simulation input file setting from NPT to NVT

Hi Lee,

Those input options can be deleted your configuration file. If you specify a periodic cell, the default for NAMD is NVT. Only if you specify the pressure control options to change it to NPT do you need to specify those settings.

-Josh

On 2018-09-06 14:50:47-06:00 owner-namd-l_at_ks.uiuc.edu wrote:

Dear NAMD user,

I am trying to run a system under NVT after a long NPT equilibration process.

The NVT system was started with the pressure control off and using the restart.coor, restart.vel, and restart.xsc files from the NPT equilibration process.
How do I setting the input file for this part
# Constant Pressure Control (variable volume)
useGroupPressure ;# needed for rigidBonds
useFlexibleCell
useConstantArea
langevinPiston
langevinPistonTarget
langevinPistonPeriod
langevinPistonDecay
langevinPistonTemp $temperature
Thank you for your comments in advance
Lee

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