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bucknerj #37820 03/18/20 03:12 PM
Joined: Apr 2013
Posts: 31
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Joined: Apr 2013
Posts: 31
Description
This patch fixes reading rtf files with more than 1000 lonepair entries. It also removes the C null characters from the username in the banner.

Version Compatibility
This patch is for c44b2.

Instructions
Apply the patch from CHARMM source root with
patch -p1 < patch.txt
and then compile as usual.

Attached Images
patch.txt (1.89 KB, 309 downloads)
bucknerj #38354 09/17/21 02:19 PM
Joined: Apr 2013
Posts: 31
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Forum Member
OP Offline
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Joined: Apr 2013
Posts: 31
Description
This patch fixes GPU excelerated protein grid potential generation using the 'fftg pgen' command:
CCELEC parameters are set to float for the electrostatic grid calculation, and the soft-core potential for the VDW grids is corrected.

Version Compatibility
This patch is for c46b1.

Instructions
Apply the patch from CHARMM source root with
patch -p1 < patch.txt
and then compile as usual.

Attached Images
patch.txt (1.88 KB, 258 downloads)
SHA1: ca6227767ae822dfddaf82387554f449201cc817
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Moderated by  BRBrooks, bucknerj, lennart, rmv 

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