VMD-L Mailing List

From: Francesco Pietra (chiendarret_at_gmail.com)
Date: Thu Dec 21 2023 - 15:07:35 CST

Hello
Is it any way to have the total charge from a .psf file alone, without
doing that manually?

(It deals of the .psf file generated by QMMM software
prepare.qm.region.tcl which surprisingly reports fractional charge for the
generated .psf file (concerning QM atoms only), so that, because of crash
in trying to run namd-orca, there is no corresponding .pdb or .dcd file)

Thanks for advice
francesco pietra