it's probably easiest to test out changes using the GB routines. you
can look in egb.f and see where it is done there. keep in mind you
might need to change the values in the prmtop files.
On Sat, Aug 23, 2008 at 6:34 AM, <fatima.chami.durham.ac.uk> wrote:
> Quoting Carlos Simmerling <carlos.simmerling.gmail.com>:
>
>>
>> you need to tell us more- are you good at programming and want to know
>> which routine to start making changes? or are you asking if there is a
>> way without writing new code?
>>
> thanks for replying.
> I want to know which routine to start making changes ...this will be usefull
> for further changes like using the exponential type potential instead.
>
> I dont think there is way without changing the analytical form of the potential
>
> best wishes
> Fatima
>
>> On Fri, Aug 22, 2008 at 4:56 PM, <fatima.chami.durham.ac.uk> wrote:
>> > Dear all,
>> >
>> > I came accross the vdw 6-9 terms potential for the non bonded interaction
>> > which was parametrized recently for some Si contained molecules
>> >
>> > how can I implement this in Amber
>> >
>> >
>> > any feedback
>> >
>> > best wishes
>> > Fatima
>> >
>> >
>> > -----------------------------------------------------------------------
>> > 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
>> >
>>
>>
>>
>> --
>> ===================================================================
>> Carlos L. Simmerling, Ph.D.
>> Associate Professor Phone: (631) 632-1336
>> Center for Structural Biology Fax: (631) 632-1555
>> CMM Bldg, Room G80
>> Stony Brook University E-mail: carlos.simmerling.gmail.com
>> Stony Brook, NY 11794-5115 Web: http://comp.chem.sunysb.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. F.Chami
> Science Lab.
> Department of Chemistry
> Durham University
> South Road Durham, DH 1 4 LE
> -----------------------------------------------------------------------
> 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
>
--
===================================================================
Carlos L. Simmerling, Ph.D.
Associate Professor Phone: (631) 632-1336
Center for Structural Biology Fax: (631) 632-1555
CMM Bldg, Room G80
Stony Brook University E-mail: carlos.simmerling.gmail.com
Stony Brook, NY 11794-5115 Web: http://comp.chem.sunysb.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 Sun Aug 24 2008 - 06:08:15 PDT
