From: Alexandre Suman de Araújo (
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?


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