From: Monika Madhavi (
Date: Wed Sep 16 2015 - 04:10:11 CDT

Dear all,

I am trying to simulate a tip4p water box. I wrote a topology file as given
in the charmm str files. However when I tried to create the psf file using
vmd psfgen, it creates a psf file but gives this error. "FAILED TO
RECOGNIZE LONEPAIR" It is much appreciated if someone can suggest me, why
psfgen is not recognizing lonepair? What should be the syntax of lonepair
topology for it to be recognized by psfgen?

Thanks you.
Best regards,

W.A.Monika Madhavi
Lecturer (Probation),
Department of Physics,
University of Colombo.