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A one-sided constrain will be very useful during TS conformation search where you want to avoid certain bond formation leading to product but don't want to completely freeze the bond so some alternate…
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Dear Developers,
I am using a package foyer for assigning force field parameters, which is based on the openmm.load_topology(). However, the improper dihedrals cannot be parameterised by this funct…
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I would like to discuss the feasibility of reading angle, dihedral and improper from files(especially LAMMPS) in this issue. Currently, there is no straightforward way to read it. I have found that th…
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Hi everyone,
I've been using the charmm ffxml found [here](https://github.com/choderalab/openmm-forcefields/tree/master/charmm/ffxml). However, when using parmed and openmm to parametrize this syst…
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## Description
The purpose of this benchmark is to fully validate the implementation of the new dihedrals equation to make PELE compatible with openFF ([issue](https://github.com/EAPM-BSC/PELE-repo/i…
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Hello, I followed the tutorial, but made a mistake like this
Command:**moltemplate.sh polymer.lt**
Please help me if you have time. Thank you!
**polymer.lt**
:import "E.lt"
write_once("Data B…
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I wonder if the charges used in the dihedral fitting are symmetrised? For example, the three hydrogens in the methyl group would have the same partial charge during the fitting procedure.
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**Is your feature request related to a problem? Please describe.**
GOMC currently does not check that the PSF file contains all the required dihedrals. This results in a segfault if a needed dihedr…
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Dear lammps-interface community,
I am getting the following error while performing MD simulations using the data file generated by lammps-interface:
> ERROR on proc 19: Invalid atom ID in Dihedr…
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Hello!I'm doing research with the code you uploaded, but I have question about the use of distance_train_generate.py and dihedral_train_generate.py in your code, and I noticed that README.md don't men…