Thanks a lot Tsjerk ! I joined SOL and Cl into one index group and removed Protein and SOLCL (the new one with SOL and CL) from energy monitoring list. It works now. i got the energy of a particular residue.
thanks for the help. kota. On 5/1/07, Tsjerk Wassenaar <[EMAIL PROTECTED]> wrote:
Hi Kota, So in your case, the solution is to make an index group Protein_not_met1 or something like that. Note that you can always get information about energies and energy contributions by using mdrun -rerun and feeding a trajectory. Now there's one other thing: > ; Berendsen temperature coupling is on in two groups > Tcoupl = berendsen > tc-grps = Protein SOL Cl > tau_t = 0.1 0.1 0.1 > ref_t = 300 300 300 This is bad! Check the archives on temperature coupling groups (hint: check last weeks archive), and think a bit about heat-baths. Cheers, Tsjerk -- Tsjerk A. Wassenaar, Ph.D. Junior UD (post-doc) Biomolecular NMR, Bijvoet Center Utrecht University Padualaan 8 3584 CH Utrecht The Netherlands P: +31-30-2539931 F: +31-30-2537623 _______________________________________________ gmx-users mailing list [email protected] http://www.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
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