mustafa bilsel wrote:
<snip>
; Include Position restraint file
#ifdef POSRES
#include "posre.itp"
#endif
; Include water topology
#include "gromos43a1.ff/methanol.itp"
This topology defines the [moleculetype] name as "Methanol," which is the name
that needs to be used in the [molecules] directive below. But then, too, you're
not using the same residue name either (MTH instead of MeOH), so it is still not
possible to say what's going wrong.
-Justin
[ system ]
; Name
Protein in methanol
[ molecules ]
; Compound #mols
Protein 1
MTH 660
--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
========================================
--
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/Support/Mailing_Lists/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/Support/Mailing_Lists
