My .mdin file is simply as following,
&cntrl
imin=0,irest=0,ntx=1,
cut=12.0,scee=1.2,
tempi=310.0,temp0=310.0,
ntt=3,gamma_ln=1.0,
ntp=2,pres0=1.0,taup=5.0,
vlimit=25.0,
ntb=2,ntc=2,ntf=2,
nstlim=1000000,
iwrap=1,
ntwe=100,ntwx=1000,ntpr=100,
&end
Really appreciate for any suggestions.
Kefa
Bill Ross wrote:
> It would help to send your mdin.
>
> Bill
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed Aug 19 2009 - 23:21:28 PDT
