On Sun, Mar 11, 2007 at 05:16:04PM +1100, Mark Abraham wrote: > Marc F. Lensink wrote: > >hi tom, > > > >>the pdb2gmx is unable to convert a peptide bound to a protein because it > >>does not recognise the PTR (phosphotyrosine) in the peptide. Gromacs > >>manual says that you can only resolved this > >>by changing the adding the residue to the rtp files. The problem now is > >>that I do not have writing privileges for these files on our University > >>cluster. Is there any other (easy) way to resolve this? > > > >copy the files you want to edit into your working directory. > > I suspect that in order to have pdb2gmx find the modified files, Tom > needs to make a full copy of the gromacs/share/top directory in his own > filespace, set the environment variable GMXLIB to that path, and then to > edit as necessary.
true, unless it's '.'. m. _______________________________________________ gmx-users mailing list [email protected] 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
