-
HI,
I am new to Moltemplate. I am trying to build a small organic molecule for lammps. I obtained the all_atom_geometry_optimized.lt, In this file it automatically using GROMOS_54A7_ATB which I wan…
-
We could add the gmx gromos clustering to MDAnalysis.
The Gromacs doc at [http://manual.gromacs.org/documentation/2020/onlinehelp/gmx-cluster.html](url)
The clustering uses the method as describ…
-
I have a tentative version working both with QM and with QM/MM (CPMD+Gromos). When it will be more seriously debugged, I will merge it in master.
-
We would be interested in incorporating and running the GROMOS force field in OpenMM. The GROMOS force field was parametrized using the reaction-field (RF) method to account for the electrostatic inte…
-
I tried using the ffID flag to change the charge set to CHARMM (`'ffID' : 'CHARMM36m'`). After I did this the console print out just showed `Start Preprocessing` for each of the input PDBs and did no…
-
Hi,
I am facing this error while installing CPMD-
"gfortran: error: /storage3/gayatrip/CPMD/modules/Gromos/coordsz.mod.F90: No such file or directory"
Could you please guide me how to resolve thi…
-
```
What steps will reproduce the problem?
1. Running the test task after installing AmberTools14, Open Babel and acpype
What is the expected output? What do you see instead?
I expect to run the test…
-
I am facing an issue while installing CPMD 4.3. I have all the Gromos files required for its installation with qmmm flag except the .F90 files mentioned in QMMM_SOURCE. Could you please guide me on ho…
-
Hello everyone,
After performing a CG Martini3 simulation, I wanted to re-atomize a snapshot of a trajectory frame for structural analysis. I've done this before using Martini2 but using the backwa…
-
```
What steps will reproduce the problem?
1. Running the test task after installing AmberTools14, Open Babel and acpype
What is the expected output? What do you see instead?
I expect to run the test…