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From: Alexandre Suman de Araújo (alexandre.suman_at_unesp.br)
Date: Mon Nov 16 2020 - 08:49:36 CST
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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
- application/gzip attachment: ligante_intermediario.tar.gz
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