Dr. Vitaly V. Chaban wrote:
Hi, ALL
I have a question about the charge defined in the topology file.
It seems to me that the charge for each atom apprears twice in
different sections of the topology files.
------------------------------------------------------------------------------
One is
[ atomtypes ]
;name mass charge ptype c6 c12
The other is
[ atoms ]
; id at type res nr residu name at name cg nr charge
------------------------------------------------------------------------------
And the charge number in [ atomtypes ] are always 0.0.
Which one is actually read by gromacs program ?
That one which is mentioned the last
That is true in the case where grompp finds multiply defined types for bonded
interactions and atom types; the charges in ffnonbonded.itp are never used by
any program. The reason for their existence is not clear, but perhaps they were
used by older versions or were intended for some streamlined force field
organization that never came to fruition.
-Justin
--
========================================
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
