Search found 5 matches
- Fri Sep 22, 2023 3:29 pm
- Forum: OpenMM
- Topic: What type of bond determines a molecule in a barostat?
- Replies: 2
- Views: 385
Re: What type of bond determines a molecule in a barostat?
Thank you! Resolved
- Fri Sep 22, 2023 2:27 pm
- Forum: OpenMM
- Topic: What type of bond determines a molecule in a barostat?
- Replies: 2
- Views: 385
What type of bond determines a molecule in a barostat?
Hi all, I'd like to restrain a ligand to a bound pose in a (also restrained) protein pocket, in a system along with a barostat. I could use CustomExternalForce, but that is locked to an absolute position in space - and a barostat might keep moving the COMs of the ligand and protein away from that ab...
- Mon Nov 08, 2021 7:57 pm
- Forum: OpenMM
- Topic: OpenMM 7.7 beta
- Replies: 1
- Views: 179
Re: OpenMM 7.7 beta
Thank you for the updateParametersInContext() update! I'll post here if any feedback.
- Wed Nov 03, 2021 11:14 am
- Forum: OpenMM
- Topic: What is the functional form of the AmoebaOutOfPlaneBendForce?
- Replies: 2
- Views: 98
Re: What is the functional form of the AmoebaOutOfPlaneBendForce?
Brilliant, thanks
- Wed Nov 03, 2021 2:26 am
- Forum: OpenMM
- Topic: What is the functional form of the AmoebaOutOfPlaneBendForce?
- Replies: 2
- Views: 98
What is the functional form of the AmoebaOutOfPlaneBendForce?
Hi, I'd like to use the AmoebaOutOfPlaneBendForce to achieve ring planarity. Could someone please explain the functional form this uses? The AMOEBA forcefield paper refers to it as: "out-of-plane bending was restrained at sp2-hybridized trigonal centers with a Wilson-Decius cross function, 27" 27. W...