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Empirical p value is very bad, inconsistent with the results in your paper
My code is as following:
```
mSet
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After #210, we need a way to keep items from disposing if not near the player. Why? My server has a feature where ObjectPropertyLists get sent to the player for items they may not necessarily see.
F…
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I'm trying to do some basic examples, currently this fails:
```python
import mbuild as mb
import warnings
import foyer
warnings.filterwarnings("ignore", category=DeprecationWarning)
a = m…
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**Bug summary**
For reasons I'm not sure of, LAMMPS does not allow new-line comments in its data files. Trailing comments are fine. So my idea in #528, implemented in #535, was not a good idea. Ahm…
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A developer with my group (@dane1122) has been using a ParmEd Structure to create LAMMPS data files - [the code is here](https://github.com/Autodesk/molecular-design-toolkit/blob/4e8813e724120d62d3cda…
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Hello, I'm using the MBAR method to calculate the free energy change of gas dissolved in ionic liquid, on a Tesla M2070 GPU, using openmm version 7.1.1. I got the MBAR code from [http://openmm.org/tu…
kcui7 updated
5 years ago
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I am trying to set the "intrascale" property in a system whose parameters I get from an xml file. For this system I know the connectivity, so I can get the 1-2, 1-3 and 1-4 pairs, as well as the nb pa…
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(Creating this issue on behalf of David Woodlock)
I have been delving through some of these today but I have hit a snag. Every time I try to run the MD.run with a gromacs file it flags the error th…
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Hi everybody! I am having trouble testing my code that reads xml files. I am trying to run a short MD (using the commands from [OpenMMMD.py](https://github.com/michellab/Sire/blob/qube_combRules-featu…
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Dear Leela,
I tried to generate the OPLS parameters for my model molecules several times but each time I face the error gate-way time out. The molecule sizes vary from 15 to 212 atoms but even for…