[gmx-users] To know
Mark.Abraham at anu.edu.au
Wed May 2 09:37:32 CEST 2012
On 2/05/2012 5:12 PM, Anik Sen wrote:
> Am Anik Sen, using gromacs 3.3.2 version. I have a very simple
> question to ask,
> In the mdp file, like the emmod.mdp or run.mdp needed for a MD run
> there are three factors namely,rlist, rcoulomb and rvdw.
> 1. Is there any minimum value for these three below which the results
> will be absurd for any system, or we can use any value for these?
> 2. For a system we are using 0.1. Is this a right one or not?
You should be attempting to replicate either the parameter regime under
which your force field was developed, or a similar set under which it
has been shown to produce results that agree with real observations.
Pulling numbers out of the air is not appropriate.
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