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

From: Kasprzak, Wojciech (NIH/NCI) [C] <"Kasprzak,>
Date: Wed, 16 Nov 2016 14:07:03 +0000

Dear Amber Users,

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?

Thank you in advance,
Voytek Kasprzak

Wojciech (Voytek) Kasprzak (Contractor)
Analyst Programmer,
Basic Science Program,
Leidos Biomedical Research, Inc.
Frederick National Laboratory for Cancer Research (FNLCR)
Frederick, MD 21702
(301) 846 5537
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Received on Wed Nov 16 2016 - 06:30:04 PST
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