[AMBER] problem about pressure setting

From: <wumeng.shanghaitech.edu.cn>
Date: Tue, 28 Feb 2017 03:40:24 +0000

Dear All,

 I am running a membrane protein MD simulation with Amber14. After the production MD, I used 'mdout_analyzer.py' to test the .out file, but what confused me is the pressure that kept in zero all the production MD process. My original plan is to run it at 1 bar.

 Here is my prod.in:
production MD
&cntrl
   imin=0, ntx=5, irest=1,
   ntc=2, ntf=2, tol=0.0000001,
   nstlim=25000000, ntt=3, gamma_ln=1.0,
   temp0=303.0,
   ntpr=5000, ntwr=500000, ntwx=5000,
   dt=0.002, ig=-1,
   ntb=2, cut=10.0, ioutfm=1, ntxo=2,
   ntp=3, barostat=2,
   csurften=3, gamma_ten=0.0, ninterface=2,
 /
 /
 &ewald
  skinnb=3.0,
 /

 I have tried add press0=1.0 after 'temp0' in above .in file, but then came a error :
  "forrtl: severe (19): invalid reference to variable in NAMELIST input, unit 5, file /data/test1/07_[X]Prod.in, line 6, position 21"

 So if I want to run my MD at 1 bar, what should I do...

Any suggestions would be greatly appreciated.Thank you in advance!

Sincerely,
Wu Meng
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Received on Mon Feb 27 2017 - 20:00:02 PST
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