VMD-L Mailing List

From: Lokendra Poudel (poudel_2039_at_tamu.edu)
Date: Tue Oct 13 2020 - 17:55:20 CDT

Hi Everyone!

I am generating a CHARMM force field for a drug from VMD's FFTK. This drug
is extremely hydrophobic/insoluble in water. Is the step of generating
water interaction of QM data then charge optimization necessary or not to
my molecules? since it is extremely hydrophobic. please advise me.

Best regards
Lokendra Poudel, PhD