[gmx-users] Implicit solvent model in Gromacs

[Justin A. Lemkul]

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.

-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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