NAMD Pressure profile calculations

From: Tao Qu (qutao1125_at_gmail.com)
Date: Wed Apr 02 2014 - 15:43:59 CDT

• Next message: Ramin Ekhteiari: "6 equilibration steps at charmm gui server"
• Previous message: Kenno Vanommeslaeghe: "Re: Multiple dihedral with multiplicity of 7 greater than max of 6"
• Messages sorted by: [ date ] [ thread ] [ subject ] [ author ] [ attachment ]

Hi,

I was using the Pressure profile calculations for my simulation. It is
running with little output. Greatly appreciate if anyone can help.

I have attached the config below. Thanks!

Qu

outputName $outputname

binaryoutput no ;# default value is yes
binaryrestart no ;# default value is yes
DCDUnitCell yes ;# default value is yes if periodic cell

restartfreq 200
dcdfreq 200
xstFreq 200
outputEnergies 200
outputPressure 200

pressureProfile on
pressureProfileSlabs 5
pressureProfileFreq 200
pressureProfileEwald off

minimize 5000 ;# 5 ps
reinitvels 300

run 15000 ;# 15 ps

• Next message: Ramin Ekhteiari: "6 equilibration steps at charmm gui server"
• Previous message: Kenno Vanommeslaeghe: "Re: Multiple dihedral with multiplicity of 7 greater than max of 6"
• Messages sorted by: [ date ] [ thread ] [ subject ] [ author ] [ attachment ]

This archive was generated by hypermail 2.1.6 : Thu Dec 31 2015 - 23:20:39 CST