[gmx-users] Forcefield parameters
saipooja at gmail.com
Tue Oct 26 21:57:56 CEST 2010
On Tue, Oct 26, 2010 at 3:46 PM, Justin A. Lemkul <jalemkul at vt.edu> wrote:
> Sai Pooja wrote:
>> I want to change the non-bonded parameters to modify the interaction
>> between water molecules and protein molecules.
>> I am using CHARMM forcefield with Tip3p water.
>> The ffnonbonded.itp file of the forcefield has non-bonded parameters for
>> tip3p water. Can I achieve the above by changing these parameters?
> That depends on your definition of "modify," but yes, in a way, you can
> make changes here.
1) Modify - Multiply sigma and epsilon by a constant
> If yes, will this also change the non-bonded parameters for water - water
> 2) Is there a way to add a new ifdef perhaps such that a modified sigma
and epsilon can be used for water-protein interactions and the unmodified
parameters can be used for water-water interactions?
>> Quaerendo Invenietis-Seek and you shall discover.
> 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
> gmx-users mailing list gmx-users at gromacs.org
> 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-request at gromacs.org.
> Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
Quaerendo Invenietis-Seek and you shall discover.
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the gromacs.org_gmx-users