[gmx-users] VDW Default and PME question

[Berk Hess]

>From: Jason O'Young <joyoung at uwo.ca>
>Reply-To: Discussion list for GROMACS users <gmx-users at gromacs.org>
>To: gmx-users at 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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