Hello,
I'm trying to model some gadolinium complexes through molecular dynamics using the parametrized CHARMM22 force field as described in International Journal of Quantum Chemistry, Vol. 73, 237248 (1999).
This work lists the following atom types, stating that these are standard CHARMM22 atom types: OAC (carbonyl oxygen), OE (ether oxygen), CT (aliphatic carbon), NT (tetrahedral nitrogen), …
However, I cannot seem to find these atom types in any CHARMM reference (including the one cited in the paper above). Can someone please point me to the right data set containing force field coefficients for these atom types?
Prashant Kumar
Hi David,
You may try to get your molecules parametrize with CGenFF
https://cgenff.umaryland.edu/
0 votes
0 thanks
- Badges
- Science topic
- Similar topics
- Chemistry
- Theoretical Chemistry
- Computational Chemistry
- Molecular Dynamics
More Davide Marchi's questions See All
Similar questions and discussions