Lee Soin wrote:
I'm trying to rule out the effect of electrostatic or Van der Waals
interactions while performing a simulation. Do you mean that I should
modify the code and re-compile?
No, I mean use the free energy options in the .mdp file. You may be able to use
a B-state in the topology with dummy atoms to accomplish what you want to do.
-Justin
2009/2/23 Justin A. Lemkul <[email protected] <mailto:[email protected]>>
Lee Soin wrote:
Hi!
Is there an option to turn off electrostatic or Van der Waals
interactions in GROMACS?
Look into the free energy code; if this is not your intent, be more
specific with what you are trying to do.
-Justin
--
Sun Li
Department of Physics
Nanjing University, China
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========================================
Justin A. Lemkul
Graduate Research Assistant
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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--
Sun Li
Department of Physics
Nanjing University, China
--
========================================
Justin A. Lemkul
Graduate Research Assistant
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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