search

jewettaij / moltemplate

A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies
http://www.moltemplate.org
MIT License
257 stars 99 forks source link

DREIDING Hbonding Missing Interaction Fix #66

Closed m-bone closed 2 years ago

m-bone commented 2 years ago

DREIDING requires two pair_coeffs for donor hydrogen bond interactions The forcefield file now achieves this with an additional line Previous simulations run with the force field will have lower than expected non-bonding potentials if modelling hydrogen bond donor pairs.