[gmx-users] MM/PBSA Gromacs
biovijayan at gmail.com
Wed Nov 30 20:04:57 CET 2011
Dear Gromacs users
Is there any script that does a PB or GB calculation to perform a
MM/PB(GB)SA free energy calculation in Gromacs. Similar to the MMPBSA.py
script available in Amber. I find a similar question raised by a user a
couple of years back. Any successful implementation????
On Wed, Nov 30, 2011 at 1:26 PM, Justin A. Lemkul <jalemkul at vt.edu> wrote:
> 김현식 wrote:
>> Dear Experts,
>> Is there any tools in gromacs to get "Hydrophobic cores" of protein ?
> I suppose that depends on what your definition is, but in all likelihood
> no, not directly. A program like g_sas can give you nonpolar and polar
> surface areas as well as volumes and surface atoms, which, through crafty
> use of index groups, may provide you with something useful.
> 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
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