From: Jason O'Young <[EMAIL PROTECTED]>
Reply-To: Discussion list for GROMACS users <gmx-users@gromacs.org>
To: gmx-users@gromacs.org
Subject: [gmx-users] VDW Default and PME question
Date: Wed, 19 Sep 2007 16:11:54 -0400
Hi All,
Does anyone know what the default vdw type if none is specified?
cut-off
Is the value in brackets in the manual the default? If so, there is none
listed for VWD type.
Yes.
For enumerated option the default is always the first in the list,
this is not written anywhere I think.
But after running grompp you can check this in mdout.mdp or by doing:
gmxdump -s topol.tpr | less
After mdrun you can read all the settings in md.log.
Additionally, if PME is selected as the coulombtype, do the cutoffs
matter? I am a bit confused in this regard.
Yes, please read the manual section on Ewald/PME.
Berk.
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