[gmx-users] including a custom itp file in topology

Jack Shultz js at drugdiscoveryathome.com
Thu Jan 28 18:13:52 CET 2010


I was trying to figure out if there is a short-cut for what I'm doing. I
have complexes that I'm trying to prep using pdb2gmx. The ligand does not
have a standard residue name. The way I know this can work is seperating out
the ligand and protein into seperate files and preping the ligand using
acpypi and the protein using pdb2gmx. Then incorporating them into a single
pdb complex and including a reference to the ligand.itp (generated by
acpypi) into a complex topology file. Is there any shortcut to doing this?
any way to reference the ligand's itp file when running pdb2gmx?


-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20100128/850eae4e/attachment.html>

More information about the gromacs.org_gmx-users mailing list