On 17/11/2010 12:24 AM, [email protected] wrote:
Hello,
It doesn't contribute as such. I was using a different force field
before OPLSAA and it was all atom so I could make the charges zero in
the topology file, I wanted to do the same.
Being all-atom or not has nothing to do with whether it is possible to
impose charges of size zero in the topology.
Mark
Quoting "Justin A. Lemkul" <[email protected]>:
Mark Abraham wrote:
On 16/11/2010 7:14 AM, [email protected] wrote:
Hello,
I want to turn off electrostatic interactions between CH4 and
SOL in my system. I am using ffG53a6 forcefield for CH4 and spc
for my water model. CH4 is an united atom and so I can't make the
charges zero in the topology. Is there any other way I can turn
off electrostatic interactions?
Thanks.
-Nisha
Use an "energy group exclusion". See manual.
Is that even necessary? Shouldn't a united-atom CH4 have a zero
charge, anyway? If so, does it contribute in any way to the Coulombic
potential?
-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 [email protected]
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 [email protected].
Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
--
gmx-users mailing list [email protected]
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 [email protected].
Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
