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Bug 732592 - sci-chemistry/gromacs: patch to fix gmx do_dssp with CHARMM FFs
Summary: sci-chemistry/gromacs: patch to fix gmx do_dssp with CHARMM FFs
Status: CONFIRMED
Alias: None
Product: Gentoo Linux
Classification: Unclassified
Component: Current packages (show other bugs)
Hardware: All Linux
: Normal normal (vote)
Assignee: Alexey Shvetsov
URL: https://gitlab.com/gromacs/gromacs/-/...
Whiteboard:
Keywords:
Depends on:
Blocks:
 
Reported: 2020-07-14 18:48 UTC by Pacho Ramos
Modified: 2020-07-14 18:48 UTC (History)
1 user (show)

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Package list:
Runtime testing required: ---


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Description Pacho Ramos gentoo-dev 2020-07-14 18:48:24 UTC
I reported it to upstream but it seems it doesn't get much attention
https://gitlab.com/gromacs/gromacs/-/issues/3568

The patch is not too complicated... maybe we could include it (I can co-maintain if you want to get it updated when needed :/)

--- src/gromacs/gmxana/gmx_do_dssp.cpp.old	2020-06-22 15:55:09.869741935 +0200
+++ src/gromacs/gmxana/gmx_do_dssp.cpp	2020-06-22 15:56:09.398482876 +0200
@@ -289,6 +289,10 @@
         {
             *atoms->atomname[i] = OOO;
         }
+        else if (std::strcmp(*(atoms->atomname[i]), "OT1") == 0)
+        {
+            *atoms->atomname[i] = OOO;
+        }
     }
 }
 

Thanks a lot