-
Hi RagnarB83,
I’ve been working on learning ASH recently, and I’ve encountered several issues while going through the ASH tutorial. I’d like to report them here:
Problems:
1. The `solvate_small…
-
Hi everyone,
If I want to conduct the dynamics under QM/MM, I need MOLCAS.qmmm.key and MOLCAS.qmmm.table and Tinker path in MOLCAS.resources file. What else should I use? If it's under the vacuum …
-
We can perform QM/pol-MM calculations using Gaussian for QM part calculation and Tinker for MM part calculation. I just have a doubt:
How does the MM part respond to the QM part for a self-consistent…
-
Hello everybody!
I’ve been attempting to run QM/MM calculations with the newest version of pDynamo3 (python3) and ORCA 5_0_4 (Linux system) by following the ORCA manual instructions (page 390) and …
-
Hi, very nice project.
I'm developing ASH, a general QM/MM program with interfaces to many programs including pySCF: https://github.com/RagnarB83/ash
In order for gpu4pyscf to be applicable to QM/…
-
```
child process exited abnormally
child process exited abnormally
while executing
"exec $molUP::head -n 300 $molUP::path | $molUP::grep -e "^ Charge =""
(procedure "molUP::globalInfoOut…
-
Hi all,
I'm trying to run a single trajectory excited state dynamics in a biological system using QM/MM, with CMS-PDFT method in Molcas. I know that the module is claimed to be experimental within …
-
Dear Sir/Madam,
I have recently come across the amber22 manual to know that right now we can do QM/MM MD with GPU support if the quick module is followed. I am following the API-based input to run …
-
NWChem has QM/MM capabilities that allow one to optimize the positions of all atoms (QM, Link atoms, MM Solute, and Solvent). When running a dynamics simulation with the QM/MM module the time evolutio…
-
I wonder whether QM/MM + Solvent is supported.
If not, I wish that pyscf supports the QM/MM + Solvent.