Dear Marius, Did you check the reference given for the FF? I assume the charges are from there.
Ran. Marius Retegan wrote: > Hello > I would like to know what charges are in the ffopls.rtp in the case of HISA. > In the data below, on the 3rd column are the charges from Gromacs and > on the 4th column are the charges for the same residue from a personal > communication of opls parameters from prof. Jorgensen. > ============================ > [ HISA ] ; HISD in OPLS terminology > [ atoms ] > N opls_238 -0.500 -0.5000 > H opls_241 0.300 0.3000 > CA opls_224B 0.140 0.1400 > HA opls_140 0.060 0.0600 > CB opls_505 -0.297 -0.0050 > HB1 opls_140 0.060 0.0600 > HB2 opls_140 0.060 0.0600 > CG opls_508 -0.261 0.0150 > ND1 opls_503 -0.291 -0.5700 > HD1 opls_504 0.326 0.4200 > CD2 opls_507 0.504 -0.0150 > HD2 opls_146 0.183 0.1150 > CE1 opls_506 0.182 0.2950 > HE1 opls_146 0.098 0.1150 > NE2 opls_511 -0.564 -0.4900 > C opls_235 0.500 0.5000 > O opls_236 -0.500 -0.5000 > ============================ > Thank you > Marius Retegan > _______________________________________________ > 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 > > -- ------------------------------------------------------ Ran Friedman Postdoctoral Fellow Computational Structural Biology Group (A. Caflisch) Department of Biochemistry University of Zurich Winterthurerstrasse 190 CH-8057 Zurich, Switzerland Tel. +41-44-6355593 Email: [EMAIL PROTECTED] Skype: ran.friedman ------------------------------------------------------ _______________________________________________ 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
