Dear all:
I am trying to use pdb2gmx to generate files for my molecules. I have
protonated GLU in it. So I am using GLUH as the residue name. However the
program complains that
Fatal error: Atom HE2 in residue GLU 4 not found in rtp entry with 10 atoms
while sorting atoms. Maybe different protonation state.
Remove this hydrogen or choose a different protonation state.
Option -ignh will ignore all hydrogens in the input.
But I do find HE2 for GLUH in ffG43a1.rtp. It seems that pdb2gmx can't
recongnize GLUH. I am using gromacs 3.2.1. Could anyone give me any hints on
this?
Appreciate it.
Jason
_________________________________________________________________
Express yourself instantly with MSN Messenger! Download today - it's FREE!
http://messenger.msn.click-url.com/go/onm00200471ave/direct/01/
_______________________________________________
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
