[AMBER] help in grid command

From: Robin Jain <robinjain.chem.gmail.com>
Date: Tue, 3 Jun 2014 11:47:08 +0530

Dear all,
I am simulating a organic molecule having a carbonyl group in 437 methanol.
Now i want to see the density distribution of some closest hydrogen of
methanol molecule around the oxygen of my organic molecule. for this i use
grid command as follows

*trajin x.mdcrd 1 last 1center :1 massimage centerrms first mass out rms
:1grid out.xlpor 50 0.5 50 0.5 50 0.5 :MOH.HO1 max 0.2 origin smoothdensity

Please help me in this regard.

Robin Jain
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Received on Mon Jun 02 2014 - 23:30:03 PDT
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