Re: [AMBER] GaMD patches to Amber 14 and PME's gridhi parameter

From: David A Case <>
Date: Wed, 16 Nov 2016 09:56:09 -0500

On Wed, Nov 16, 2016, Kasprzak, Wojciech (NIH/NCI) [C] wrote:
> Earlier this year we modified the gridhi parameter in Amber 14
> mdin_ctrl_dat.F90 source file to 1024 in order to deal with very large
> solvent boxes (PME calculations). Recently our applications manager
> patched Amber 14 with the GaMD sources and noticed that gridhi is no
> longer defined in the mdin_ctrl_dat.F90 source file. It is now defined
> in mdin_ewald_dat.F90 and set to the default value of 512.
> Can we change this parameter to 1024 without interfering with the
> Gaussian accelerated MD patches?

This is confusing: the gridhi variable has never (as far as I know) been
in mdin_ctrl_dat.F90. Certainly in both amber14 and amber16 it is defined
in mdin_ewald_dat.F90.

Having said that, I would guess that modifying gridhi would not break
anything; of course, you should check.

Consider upgrading to amber16. Then you won't have to apply patches or worry
about code diversion: GaMD is now a standard part of pmemd.


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Received on Wed Nov 16 2016 - 07:00:02 PST
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