Hi All,

We are using a global and local minima search program for chemical cluster geometries called ABCluster. The input parameters to run ABCluster require that we specify q, epsilon, and sigma for each atom. These parameters are obtained using CHARMM. The ABCluster program provides some output files that were obtained using CHARMM36 and contains the input parameters needed (see attached example file) to run ABCluster. We have been trying to replicate these files using CHARMM, but we haven't been able to do so. Could you provide information on how to obtain similar files with CHARMM?

Thank you in advance!

Attached Files
h2so4.txt (644 Bytes, 585 downloads)