Dear Amber Users
I want to do grouping for energy decomposition. by the following input file
I run the simulation but I do not know where I should see ( output file) it
do the grouping ? or is it correct or not?
# production
&cntrl
imin=0,
nstlim=11721500,
ntpr=500,
ntb=2,
ntc=2,
ntf=2,
ntp=1,
taup=1,
cut=10,
dt=0.002,
ntwx=5000,
ntwe=5000,
ntwv=5000,
ntx=5,
irest=1,
ntt=1,
temp0=310.0,
/
&end
Waters
FIND
* * * WAT
SEARCH
RES 3013 78000
END
Ions
FIND
* * Na+ *
* * Cl- *
SEARCH
RES 2441 3012
END
Residues
FIND
* * * RES
SEARCH
RES 1 2440
END
END
Thanks
Havva Mehralitabar
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Received on Mon Dec 28 2015 - 13:00:05 PST
