[gmx-users] Implicit solvent model in Gromacs

[lina]

On Tue, Jan 24, 2012 at 12:08 AM, Justin A. Lemkul <jalemkul at vt.edu> wrote:
>
>
> lina wrote:
>>
>> On Mon, Jan 23, 2012 at 10:01 AM, Gianluca Interlandi
>> <gianluca at u.washington.edu> wrote:
>>>
>>> Dear gromacs users list,
>>>
>>> I noticed that gromacs can perform simulations with an implicit solvent
>>> model using a GBSA method. Is it compatible with the CHARMM22 force
>>> field?
>>
>>
>> look for gbsa.itp showed
>>
>> amber03.ff/forcefield.itp
>> amber03.ff/gbsa.itp
>> amber94.ff/forcefield.itp
>> amber94.ff/gbsa.itp
>> amber96.ff/forcefield.itp
>> amber96.ff/gbsa.itp
>> amber99.ff/forcefield.itp
>> amber99.ff/gbsa.itp
>> amber99sb.ff/forcefield.itp
>> amber99sb.ff/gbsa.itp
>> amber99sb-ildn.ff/forcefield.itp
>> amber99sb-ildn.ff/gbsa.itp
>> amberGS.ff/forcefield.itp
>> amberGS.ff/gbsa.itp
>> oplsaa.ff/forcefield.itp
>> oplsaa.ff/gbsa.itp
>>
>> seems not.
>>
>
> It's called gb.itp in the charmm27.ff subdirectory.

Thanks. your information is very helpful. I know the answer asked on
another thread.

>
> -Justin
>
>
>>> Thanks,
>>>
>>>    Gianluca
>>>
>>> -----------------------------------------------------
>>> Gianluca Interlandi, PhD gianluca at u.washington.edu
>>>                   +1 (206) 685 4435
>>>                   http://artemide.bioeng.washington.edu/
>>>
>>> Postdoc at the Department of Bioengineering
>>> at the University of Washington, Seattle WA U.S.A.
>>> -----------------------------------------------------
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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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