lina wrote:
On Mon, Jan 23, 2012 at 10:01 AM, Gianluca Interlandi
<gianl...@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 gianl...@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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