On 14/06/2011 10:11 PM, Nilesh Dhumal wrote:
Hello,
I have a system with 128 emi (cations) and 128 Cl (anions).
I want to study is there any bifurcated interaction between hydrogen of
cation and CL atoms or CL atom interacting with 2 different hydrogen of
cation.
For this I considered all CL atoms are distinguishable.
I am thinking to run rdf between each hydrogen and each cl atom (RDF 128
times).
There are various tools to measure distances between index groups. Check
out chapter 8.
Mark
In my index file I made 3 groups for 3 different hydrogen and 128 groups
for 128 cl atoms.
I have to run 128 * 3 = 384 times rdf
Is this the correct way? Is there any other easier way to do this?
I am using Gromacs 4.0.7 version.
Thanks
Nilesh
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