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Hey @enitram,
I am not sure why and how, but it seems like in `src/static/js/OFraMP/Molecule.js` (line 526) `fd.missing_fragments` contains a string instead of a list of string which trips up my AP…
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It has come up in #941 and #815 that we do have a problem with abstracting the away the differences between topology formats because they save different information. There are in two types of problems…
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Hi,
I started with a clean virtualenv, did
```
pip install --upgrade git+https://github.com/radical-cybertools/radical.ensemblemd.git@master#egg=radical.ensemblemd
```
got the latest grls-on-arche…
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I find writing
``` python
G = Group(pathname)
names = [x.name for x in G.members]
```
tedious. Furthermore, if `G` contains other groups, it sort of breaks (or I would have to manually and recursive…
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Dear all,
Kindly help on how to make use of PARMED to convert GROMOS topology file to either GROMACS or AMBER topology file. I did a FORCEMATCH in CPMD which gave me a new topology file in GROMOS for…
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the GRLSD workflow is also failing on Stampede, but with a different error to issue 208. Here is the log:
```
(extasy-test)[ibethune@workflow grlsd-on-stampede]$ EXTASY_DEBUG=True RADICAL_ENMD_VERBO…
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It may not make sense to implement all of these. Will update as I try each of them. Please add any other potentially useful programs to this list (I've ignored programs like pdb2gmx and antechamber si…
ctk3b updated
9 years ago
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The ExTASY log at: https://gist.github.com/ashkurti/7bd57dafc1195d7db17d
In addition to errors similar to Issue #128, I am afraid, I do not see any files that have been created on Stampede and then t…