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