[gmx-users] buckingham potentials

[sreelakshmi ramesh]

so if i set vdwtype =cut off and specify 2 in default section (2 is for buck
and 1 for LJ ) of topology file will gromacs makes suer that i want the
calculation with bucking ham potential.
On Wed, Dec 22, 2010 at 8:32 AM, Justin A. Lemkul <jalemkul at vt.edu> wrote:

>
>
> sreelakshmi ramesh wrote:
>
>> Thanks a lot for timely reply by gmxusers.I read the manual and i had
>> altered the buckingham coefficients in topolgy file.Now in mdp file in
>> vdwtype i want to specify it as buckingham but looks like i can mention only
>> LJ and in manual they haven't told about the notation for BJ.any suggestions
>> please.
>>
>>
> Use of Buckingham potentials is not controlled by the .mdp file, except in
> the fact that several of the vdwtype methods cannot be used in conjunction
> with Buckingham (see manual, section 7.3.11); only "cutoff" appears to be
> viable here.
>
> -Justin
>
>
>> sree.
>>
>>
>> On Tue, Dec 21, 2010 at 6:02 PM, Justin A. Lemkul <jalemkul at vt.edu<mailto:
>> jalemkul at vt.edu>> wrote:
>>
>>
>>
>>    sreelakshmi ramesh wrote:
>>
>>        can anyone tell me how to alter the parameter B OF buckingham
>>        potential.
>>
>>
>>    Manual, chapter 5, especially table 5.4, which specifically lists
>>    all of the parameters and where they are defined.
>>
>>    -Justin
>>
>>        regards,
>>        sree
>>
>>
>>    --     ========================================
>>
>>    Justin A. Lemkul
>>    Ph.D. Candidate
>>    ICTAS Doctoral Scholar
>>    MILES-IGERT Trainee
>>    Department of Biochemistry
>>    Virginia Tech
>>    Blacksburg, VA
>>    jalemkul[at]vt.edu <http://vt.edu> | (540) 231-9080
>>
>>    http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
>>
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> --
> ========================================
>
> 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
>
> ========================================
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