Dear Gromacs users, I have the following problem: I need to calculate the potential energy of a protein surrounded by explicit water. In particular, I need to calculate the bond, angle, proper dihedral and improper dihedral terms of potential energy for the solute protein only. How can I extract this values from a trajectory?
thanks in advance, Francesco -- Francesco Musiani -- Laboratory of Bioinorganic Chemistry Department of Agro-Environmental Science and Technology University of Bologna Viale Giuseppe Fanin 40, I-40127 Bologna, Italy Phone: +39-051-2096236 - Fax: +39-051-2096203 E-mail: [email protected] Web: http://bioinorg.agrsci.unibo.it LA RICERCA C’È E SI VEDE: 5 per mille all'Università di Bologna - C.F.: 80007010376 http://www.unibo.it/Vademecum5permille.htm Questa informativa è inserita in automatico dal sistema al fine esclusivo della realizzazione dei fini istituzionali dell’ente. -- gmx-users mailing list [email protected] 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 [email protected]. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
