On 8/10/2011 5:21 AM, Nilesh Dhumal wrote:
Hello,
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.
So you need a suitable combination of nstxout and post-processing with
trjconv.
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.
I don't understand what you want to do.
Mark
Basically I want to use classical md geometry for quatum chemical
calculation.
I am using Gromacs 4.0.7 version.
Thanks
Nilesh
--
gmx-users mailing list gmx-users@gromacs.org
http://lists.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to gmx-users-requ...@gromacs.org.
Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
