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@nthi0625 and @vtlim
I'll appologize now for not looking at this more closely sooner.
I hadn't used the OPLS script before today, but there are a couple of other things I think it needs/should do
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- [x] I believe this to be a bug with LigParGen
- [ ] This is a feature request
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### Expected behaviour
When using select_atoms, one should be able to input a selection string and return an AtomGroup regardless of the universe input files.
### Actual behaviour
If a binary top…
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In ```topsystem.py```, when the 1-4 charge scaling part of nonbonded exceptions are being processed, ```chgscale``` is being determined by directly comparing q_i, q_j, and the q that openmm has stored…
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@nthi0625
The OPLS script you have here does not work on python2 or python3 I just called
```
python OPLS.py -h
```
and got this warning:
```
File "../off-ffcompare/OPLS.py", line 51
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The command line argument for OPLS.py calls for "Path to directory containing all mol2 files to be minimized." and passes this into the OPLSmin function. However, the OPLSmin function specifies that i…
vtlim updated
7 years ago
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Hi,
I have been trying to figure out how to use AMDForceGroupIntegrator in OpenMM. I have been getting the below error.
Do I need to combine AMDForceGroupIntegrator with Langevin Integrator to …
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From David and Paul:
We're suspecting another issue in InterMol to do with dihedrals, which
looks like the inverse of the gromacs bug that was fixed last year. It
seems like InterMol keeps parsin…
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ctk3b updated
7 years ago