From: "syma" <[EMAIL PROTECTED]>
Reply-To: [EMAIL PROTECTED],Discussion list for GROMACS users
<[email protected]>
To: "'Discussion list for GROMACS users'" <[email protected]>
Subject: [gmx-users] Langevin dynamics
Date: Tue, 4 Jul 2006 11:06:35 +0100
Hi,
I am still trying to do Langevin dynamics in gromacs- does anyone know
(ball
park) what would be reasonable values to use for the frictional term when
simulating helical peptides in solution?
You did not give enough information.
Are you using explicit or implicit solvent?
With implicit solvent you can use Stokes law to estimate the value.
But Gromacs does not come with an implicit solvent force field.
Any explicit solvent force field will give completely wrong results
if you just leave out the solvent.
Berk.
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