Dear community, I am producing pqr files with editconf -mead (starting from tpr files) in order to process them with apbs. The charges are the same as those of my topology, but I can't figure out from where the van der Waals radii are coming:
-They don't match the ones I found in the file share/gromacs/top/vdwradii.dat -They don't match the ones I compute starting with the C6 and C12 coefficients of the LJ potentials. I compute them with eps=(C12/C6)^(1/6). Thank you very much for any hint! Pascal ******************************************************************************* Pascal Baillod (PhD student) ******************************************************************************* Swiss Federal Institute of Technology EPFL Tel: +41-(0)21-693-0322 Institute of Chemical Sciences and Engineering , Fax: +41-(0)21-693-0320 Laboratory of Computational Chemistry and Biochemistry [EMAIL PROTECTED] Room BCH 4121, Avenue Forel, http://lcbcpc21.epfl.ch CH-1015 Lausanne ******************************************************************************* _______________________________________________ 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
