Hi, thanks for the hint, but doing this to calculate the internal energy for each residue in a 300-residue protein seems to require quite some serious scripting and topology file parsing, in particular as the residue number is not referred to in the bonded, angle etc. parts of the topology..
..unless such a script already exists in the directory of some kind Gromacs user who would be willing to contribute it to the community?? Marc >>> Mark Abraham said: >> [..] The way to get a subset of the bonded >> interactions is to only define in the .top file that set in which you >> are interested. You don't mess with the atom definitions however. For >> speed, turn off evaluation of all the non-bonded interactions somehow. -- Dr. Marc Baaden - Institut de Biologie Physico-Chimique, Paris mailto:[EMAIL PROTECTED] - http://www.baaden.ibpc.fr FAX: +33 15841 5026 - Tel: +33 15841 5176 ou +33 609 843217 _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users 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
