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This may not be the correct place for this question however it is the most maintained area I could find.
This is likely not a bug but my inability to figure out a feature (Cant find any detailed do…
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Hi,
By default, when you load a pdb, the non standard water residues and water atoms are replaced by the standard ones.
In my case, _SOL_ --> _HOH_ for the residue and _HW1_, _HW2_,_OW_ --> _H1_, _H…
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Although it seems like once a dungeon is cleared, that you can then harvest the blocks, which I am fine with but unsure if that's the desired functionality. HOWEVER, with this said, you cannot remove …
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Since we'll hopefully be releasing 7.1 in the next few weeks, it's time to start thinking about what we want to go into 7.2. Of course the focal new feature will be the new force fields. @jchodera c…
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We've taken a few steps toward making `ForceField` more functional for general use cases, but we need to go a bit further to support small molecules and many standard applications.
I'll start by layi…
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it used to be there until the recent PR. @adengz why did you remove it? it is very useful to have it in there for generating data files for general structure objects.
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Hi all,
there seems to be a problematic error in the 2017.3 release I haven't come across before, I'll double check if this is fixed in the current devel version.
Running a dataset that worked …
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The radars now are... quite worthless, rubbish, and quite irresponsive. i'd like to request a new kind. I'd love to see that the Radar relies on a subspace scanner and a ship scanner. maybe you could…
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Hi, quick question: how can we do above? thanks.
hainm updated
7 years ago
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We are having problems figuring out exactly why some of our `System`s in YANK fail and would like assistance into why. We rely heavily on the `Custom*Force`s in OpenMM to do alchemical free energy cal…