[gmx-users] snap shot

Nilesh Dhumal ndhumal at andrew.cmu.edu
Fri Oct 7 20:21:51 CEST 2011


I have a system with 128 emi (cations) and 128 Cl (anions). I run the
simulation for 20 ns.

I want to save snap-shot at 5ns, 10ns, 15ns and 20ns.

I don't want to save snap shot for 128 ion-pairs. How can I take average
over 128 ion pairs and save snap shot for a single ion pair.

Basically I want to use classical md geometry for quatum chemical

I am using Gromacs 4.0.7 version.



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