-
Hello,
I'm using the command called 'valence' which is one of the Tinker parameterization tools and I encountered the issue shown below:
```
###############################################…
-
Hi Users
During Protein-Ligand simulation,
Gromacs shows the error
[ atomtypes ] not found which i lately removed from the itp file. but even from the atoms list, gromacs shows the error, opls…
-
Would you please help?
When I run the
"mSet
-
Dear moltemplate developers,
I am trying to simulate Anthracene with OPLS-AA force field in LAMMPS.
To generate the data files needed I assigned the following atom types:
- 90 (Aromatic C) fo…
-
I believe this to be a bug with LigParGen
## Issue Information
Software name & Version : LigParGen server from website
Method: I am a first time user of this server, so tested alanine to check i…
-
This is blocked by changes to the playbooks to provide the opls configuration files.
-
It seems the RTP parser is broken or at least does not function as expected. When reading the Force-Fields from the gromacs share directory links come out without interactions for charmm27 and gromos5…
-
`rdMolAlign.GetBestRMS` fails in some cases when computing the RMSD between a QM optimized and an OPLS optimized molecule. This happens for all the analysis computing the rmsd, see e.g. for swope anal…
-
Dear developer,
Based on the tutorial you provided for generating graphene oxide, I have obtained the pbd file of the target graphene. Now I want to ask how to further directly obtain its opls force …
-
Hi,
I'm creating a new issue similar to #9--using LigParGen (LigParGen v2.1, BOSS v5.0) and comparing it to the online server, I get a case where the charges are different in the resulting OpenMM …