Hi there, I see in ffoplsaa.rtp that, e.g., CYS has:
HB1 opls_140 0.060 2 HB2 opls_140 0.060 2 But according to latest PDB atom nomenclature it should be: HB2 ... HB3 ... Of course that using pdb2gmx -ignh and it should avoid this problem, but unless for any other specific reason, I find this quite annoying. GMX 4.5 still doesn't address this. So, is there plans to bring rtp atom nomenclature to the latest PDB standards or this task is not necessary (and I missing something else) or only in gmx 5 when pdb2gmx gets smarter? Many thanks in advance, Alan -- Alan Wilter S. da Silva, D.Sc. - CCPN Research Associate Department of Biochemistry, University of Cambridge. 80 Tennis Court Road, Cambridge CB2 1GA, UK. >>http://www.bio.cam.ac.uk/~awd28<< -- gmx-users mailing list gmx-users@gromacs.org http://lists.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 gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
