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On 2/05/2012 5:12 PM, Anik Sen wrote:
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<div style="direction:ltr; font-family:Tahoma; color:#000000;
font-size:10pt">Hi,<br>
<font style="font-family:Times New Roman" size="4"> Am Anik
Sen, using gromacs 3.3.2 version. I have a very simple
question to ask,
<br>
<br>
In the mdp file, like the emmod.mdp or run.mdp needed for a MD
run there are three factors namely,<span
style="font-weight:bold"> rlist, rcoulomb and rvdw.</span><br>
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?<br>
2. For a system we are using 0.1. Is this a right one or not?</font><br>
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<font size="4"><br>
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.<br>
<br>
Mark<br>
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