VMD-L Mailing List

From: Alexandre Suman de Araújo (alexandre.suman_at_unesp.br)
Date: Mon Nov 16 2020 - 08:49:36 CST

Hi all.

I used the paramchem site to obtain a first model for a ligand, and I am
refining the high penalized parameters with FFTK.

So I optimized the molecule geometry, and everything was ok.

In the water interaction step, I loaded the psf and the optimized pdb,
defined the atoms I want to refine the partial charge that could form
hydrogen bonds with water (donors and acceptors), and wrote the input QM
files. When I try to load these input files to observe the position of the
water molecules, I have the error cited in the email subject.

The .log file, along with .psf and .pdb ligand files, is attached.

Could anyone help me with this issue?

Regards 

-- 
Prof. Dr. Alexandre Suman de Araujo
Departamento de Física
Instituto de Biociências, Letras e Ciências Exatas - IBILCE
Universidade Estadual Paulista
e-mail: asaraujo_at_ibilce.unesp.br
Phone: +55 (17) 3221-2566/3221-2240