[gmx-users] FW: rvdw

[Berk Hess]

>From: "Yin Jian" <smayinj at nus.edu.sg>
>To: "Berk Hess" <gmx3 at hotmail.com>
>Subject: rvdw
>Date: Thu, 19 Jul 2007 12:53:00 +0800
>
>Hi Dr Berk Hess,
>
>I am now using gromacs in simulation of coarse-grained model. As a
>multi-scale
>
>Coarse-graining, the LJ cutoff in gromacs is not fit this case. Since
>our model
>
>have particle with one order difference in their vdw radii. So the idea
>of fix is to
>
>change the original scheme at the source level. For example use a scalar
>variable
>
>to get the cutoff radius for each particle by multiplying the scalar to
>their own
>
>vdw radius. That would solve our problem easily. This dynamic LJ cutoff
>would
>
>be a second option relative to the current static (sinle-valued) cutoff.
>
>Do you think gromacs development group would like to make a change like
>
>that so that we may get our job done without too much bothering.
>
>Thanks in advance.
>
>
>
>
>
>
>
>Yin Jian (PhD)
>
>Research Staff,
>
>Singapore-MIT Alliance (SMA)
>
>National University of Singapore
>
>Singapore
>

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