Re: [gmx-users] How to get topology file for OPLS
Rui Li wrote: Dear all, I have a ligand moleculer, and I process it on PRODRG, but it only get top file for GROMOS force field, I want get the atom type for OPLS, How can I do this? There's nothing for it but to use (say) the PRODRG output as a template and to build your own through a thorough knowledge of Chapter 5 of the manual. Mark ___ gmx-users mailing listgmx-users@gromacs.org 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
Re: [gmx-users] How to get topology file for OPLS
OK,I will try. Thank you! ÔÚÄúµÄÀ´ÐÅÖÐÔø¾Ìáµ½: From: Mark Abraham [EMAIL PROTECTED] Reply-To: Discussion list for GROMACS users gmx-users@gromacs.org To: Discussion list for GROMACS users gmx-users@gromacs.org Subject: Re: [gmx-users] How to get topology file for OPLS Date:Sun, 22 Apr 2007 20:06:50 +1000 Rui Li wrote: Dear all, I have a ligand moleculer, and I process it on PRODRG, but it only get top file for GROMOS force field, I want get the atom type for OPLS, How can I do this? There's nothing for it but to use (say) the PRODRG output as a template and to build your own through a thorough knowledge of Chapter 5 of the manual. Mark ___ gmx-users mailing listgmx-users@gromacs.org 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 ___ gmx-users mailing listgmx-users@gromacs.org 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
[gmx-users] Problem with trjconv
Aline wrote: * Greetings, ** ** I have a 100ps .trr file. If I use: ** trjconv -f in.trr -o out.gro -dump 95 -s in.tpr ** ** trjconv stops returning the following warning: ** Reading frame 20 time 95.000 ** ** WARNING no output, trajectory ended at 100 ** ** ** Same warning if I -dump with any other value, as well with -b 95 -e 95. ** ** Why does the trjconv does not give me the output file? ** ** Thanks for your help. ** ** Aline ** ** *David wrote: Which gromacs version? This has probably been fixed in the development code already. -- David. The gromacs version is 3.3.1. Aline ___ gmx-users mailing listgmx-users@gromacs.org 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
