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
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon Feb 27 2017 - 20:00:02 PST
