On 15/10/2011 2:23 AM, Fabian Casteblanco wrote:
Hello community,
I have a general question about mixing force fields. I want to try to
use CGenFF to model the drug and I wanted to use CHARMM for the
solvent. I see the general advice given online is to always use only
one forcefield but I know CGenFF was developed off CHARMM but
specifically for drugs. If anything, I would like to try it to see
how different results are from just using CGenFF. How would one go
about using two forcefields on your topology? For example below, would
one simply add the non-default FF to the default FF?
; File 'topol.top' was generated
; By user: Administrator (500)
; On host: fabian-3bef2d6a
; At date: Fri April 1st 02:59 PM 2011
;
; This is your topology file
; DRUG SOLUTION w/ Ethanol
; Include forcefield parameters
#include "Charmm.ff"
#include "Cgenff.ff"
**Thanks for everyones help.
It won't Just Work because you cannot have two [defaults] sections.
There may be other such issues. Reading chapter 5 of the manual will be
key here.
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/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
