[gmx-users] some question about REMD
mailmd2011 at gmail.com
Wed Oct 17 19:35:58 CEST 2012
thank you all the same. I saw many people use Amber for REMD and few
people use Gromacs for REMD and the parameters is not easy reachable.
However, what I found is that Amber use cutoff=999
I am just wondering, shall I also use such big value for the following?
rlist = 999; short-range neighborlist cutoff (in nm)
rcoulomb = 999 ; short-range electrostatic cutoff (in nm)
rvdw = 999 ; short-range van der Waals cutoff (in nm)
thank you very much
On 10/17/2012 06:18 PM, saber naderi wrote:
> I am no expert in implicit solvent simulations but I think for these
> simulations it is better to use stochastic dynamic integrators with no
> pbc (instead of NVT) and infinite (or very large) cut-off distances because
> there is no actual water molecule in your simulation box and [normally] you
> do not have to worry about the boundary effects.
> For finding appropriate parameters, you should have a look at the Gromacs
> manual and read the literature but if you need a quick example see below
> (please note that this is just an example).
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