As Andreas mentioned, this is technically possible, but requires that
you go into the guts of the fortran, unravel the vdw code and replace it
with Buckingham' potential. Depending on your level of expertise in
fortran and in playing with other people's codes, it should be ok.
Now, as Andreas asked, I also would be interested in why would do want
to do this.
Buckingham' potential is a little more grounded in real physics than vdw
for very short distances, but around the energy minimum and after, they
should be basically the same.
In my experience, if you work in regular temperatures and pressure, you
should never visit the regime of distances where vdw and Buckingham are
truly different.
If you visit that regime, the change in potential should be the least of
your problems!
Adrian
Diddo Diddens wrote:
> Hi,
>
> I'd like to use a custom forcefield from a paper (should be possible in
> AMBER?) where the non bonded interaction parameters are fitted for Buckingham
> potential.
>
> Thanks for your help
>
>
>
>
> Andreas Svrcek-Seiler schrieb am 2008-09-30:
>> Hi,
>>> I'm interested in purchasing an AMBER license, but I'd prefer using
>>> the
>>> Buckingham potential instead of vdW. Can this potential be
>>> incorporated in
>>> AMBER?
>> ...easily, if you are not shy of modifying the source code.
>> The hard cumbersome part might be to get the parameters "right".
>> But why would you want to do this? (the answer is none of my
>> business,
>> but I'd like to know it nonetheless).
>
>> good luck
>> Andreas
>
>> ---------------------------------------------------------------------
>> --
>> The AMBER Mail Reflector
>> To post, send mail to amber.scripps.edu
>> To unsubscribe, send "unsubscribe amber" (in the *body* of the email)
>> to majordomo.scripps.edu
> -----------------------------------------------------------------------
> The AMBER Mail Reflector
> To post, send mail to amber.scripps.edu
> To unsubscribe, send "unsubscribe amber" (in the *body* of the email)
> to majordomo.scripps.edu
>
--
Dr. Adrian E. Roitberg
Associate Professor
Quantum Theory Project
Department of Chemistry
Senior Editor. Journal of Physical Chemistry
American Chemical Society
University of Florida PHONE 352 392-6972
P.O. Box 118435 FAX 352 392-8722
Gainesville, FL 32611-8435 Email adrian.qtp.ufl.edu
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" (in the *body* of the email)
to majordomo.scripps.edu
Received on Wed Oct 01 2008 - 05:11:00 PDT
