-
1. Files should be unique for all the stages (not topol.top, etc).
2. Files should be explicitly listed in all commands
3. Consider numbering the files so that they will appear roughly in the same o…
-
**Description**
When dumping the interchange to GROMACS format, too many atom types are created. This is completely fine in terms of compatibility with GROMACS, but it is causing huge memory pressure…
-
Hello,
I'm running BSS version 2022.1.0, 8.g3f6b1c18 on linux, installed using conda. I'm attempting to run a short simulation with the gromacs input files supplied [here](https://github.com/bayer-…
-
GROMACS tools fails to include .itp files necessary for topologies generated by CHARMM-GUI. .itp files need to manually pasted into a single .top file for tool to run. Is it possible for this tool to …
-
Hello.
This is awesome work.
I have also been working on this. I have run some tests with the espaloma approach using the method described here. [https://github.com/choderalab/espaloma/issues/192]…
-
during calculation of binding energy by g_mmpbsa for gromacs 2020.04 i get below error. what's solution for this error?
![1](https://user-images.githubusercontent.com/73783725/103009490-18c00300-454c…
-
Hi,
I compiled the Gromacs with "-Wl,--build-id" linking option and using perf to record perf.data, but create_gcov seems like can not find the binary with error message showing below:
```shell
…
-
In file included from /home/vrdl/Downloads/chap-master/src/aggregation/boltzmann_energy_calculator.cpp:25:
/home/vrdl/Downloads/chap-master/include/aggregation/boltzmann_energy_calculator.hpp:30:10: …
-
Dear OpenMM Development Team,
I hope you could find the discrepancy I've discovered in the implementation of the Reaction Field (RF) formula between OpenMM and GROMACS, which potentially leads to s…
-
With Archer (dc4e363) build with out of source with LLVM 4.0 and OMP-TR4. Running GROMACS unit tests:
```
git init gromacs && cd gromacs
git fetch https://gerrit.gromacs.org/gromacs refs/changes/48…