Hi Guys, Thanks for previous help. Especially Justin. I got the amber03 and tip3 water models working through my BOINC project now. But if I want to simulate a docking complex, I'm running to some errors preparing it. I have not done extensive research on this yet, but I'm wondering how I can prep these ligand-receptor complexes so they are acceptable to pdb2gmx. Maybe someone can point me in the right direction?
------------------------------------------------------- Program pdb2gmx_d, VERSION 4.0.3 Source code file: pdb2gmx.c, line: 893 Fatal error: Chain identifier 'B' was used in two non-sequential blocks (residue 975, atom 7970) ------------------------------------------------------- Workunit information http://hydrogenathome.org/result.php?resultid=1412984 Original complex http://hydrogenathome.org/sample_results/2559_1uwq_1238414317.pdb.tar.gz -- Jack http://www.facebook.com/home.php#/profile.php?id=832713248 http://hydrogenathome.org _______________________________________________ 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
