Hi charmm users,
I'm trying to calculate solvation free energy only from a single structure. If you already had the coordinates, charges, and radii in 1 file, how do you compute energy using GBMV from that file?
Other quest, is there any way to print out the coordinates, charges, and radii for the molecule (protein) that is being calculated (so that you know the charges & radii that GBMV uses) ?
I also attached the input script I used to be corrected (please).

Thank you in advance.
Harianto.


Attachments
6332-next2grid.txt (502 downloads)