Thank you, I will as soon as I find my way around github
Olga
Search found 3 matches
- Sat Jul 23, 2016 11:38 am
- Forum: ForceBalance : Automatic Optimization of Force Fields and Empirical Potentials
- Topic: Residue mismatch with ForceField
- Replies: 3
- Views: 674
- Fri Jul 08, 2016 11:02 am
- Forum: ForceBalance : Automatic Optimization of Force Fields and Empirical Potentials
- Topic: Residue mismatch with ForceField
- Replies: 3
- Views: 674
Re: Residue mismatch with ForceField
I fixed it (forcebalance would read the silicon atoms as sulfur atoms from the pdb files) with a few modifications on PDB.py and molecule.py
- Sun May 29, 2016 12:36 pm
- Forum: ForceBalance : Automatic Optimization of Force Fields and Empirical Potentials
- Topic: Residue mismatch with ForceField
- Replies: 3
- Views: 674
Residue mismatch with ForceField
Hi I am trying to use ForceBalance to refine parameters for a potential. I am using OpenMM as my MD engine. I have set up a trial run with some of my data and I get the following error when running ForceBalance: "Residue 1 (LIG) does not match any template defined by the Forcefield". However, I have...