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Parameter Set Discussion Jump to new posts
Re: Force Field for Glycoproteins rmv 09/23/21 09:15 PM
Absolutely; the CHARMM-GUI people (Wonpil Im et al) have used it to model the SARS-CoV2 spike protein, with all of its glycosylation; the citation is on their site.
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Bug Reports & Fixes Jump to new posts
Re: Patch files bucknerj 09/17/21 02:19 PM
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.
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