Nancy wrote:
Hello,
I ran a docking simulation, and I have results in .mol format, and a
protein (.pdb format). I would like to save both as a single PDB file,
as input for Gromacs. Please advise as to what is the best way to do this.
Sounds like the sort of thing a *docking* program should be doing for you.
With GROMACS, there's no better solution than pasting them together by
hand in a text editor, perhaps after judicious use of editconf to
translate/rotate them. You will need to take great care not to break the
format of the coordinate file.
Mark
_______________________________________________
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
