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David van der Spoel

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04/05/2019

05:07 PM GROMACS Revision ffd89ba4: Fixed manual for dihedral restraints.
The equations in the manual for dihedral restraints were incorrect
and inconsistent with the code in bonded.cpp.
Cha...

03/31/2019

08:17 PM GROMACS Revision 0b25ff6b: Removed confusing gpp_atomtype functions.
For some reason there were functions to extract the massB
and chargeB from atomtypes, however atomtypes do only have
...

03/29/2019

01:37 PM GROMACS Bug #2641: Possible l-bfgs improvements
Thanks, but there are way too many unrelated changes in this file to be acceptable. We need to find just the two or t...

03/26/2019

12:54 PM GROMACS Bug #2641: Possible l-bfgs improvements
Great, this would of course be much better.
I am however not convinced by your statement in gerrit that l-bfgs wor...
11:50 AM GROMACS Bug #2641: Possible l-bfgs improvements
Thanks for pointing that out. Interestingly, this bug does not show up in single precision but it does in double prec...

03/25/2019

10:20 PM GROMACS Bug #2641: Possible l-bfgs improvements
In fact there is a test in master now, which presumable will fail.
05:55 PM GROMACS Bug #2641: Possible l-bfgs improvements
I fixed it. Do we want it in 2018 as well?
04:53 PM GROMACS Bug #2641: Possible l-bfgs improvements
Git bisect points to I54f238cedc78aadb0dad080ea3b28f001dce8d94
01:02 PM GROMACS Bug #2641: Possible l-bfgs improvements
I have reproduced the issue. The minimization works fine in 4.6 but from 5.1 it is broken. Have not tested 5.0 but wi...

02/24/2019

12:35 PM GROMACS Feature #2601: Free energy calculations, soft-core potential
The free energy kernel is also left in src/gromacs/gmxlib/nonbonded/
Has it been decided whether this is going to ch...

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