Dear Sirs,
The Ambertools19 manual says (pp. 428) for Targeted Molecular Dynamics
(TMD): "Please also note that the input and reference coordinates are
expected to match the prmtop file and have atoms in the same sequence."
The match in the prmtop file is referred for the solute atoms only; or for
the solute, counterions, and waters (all system atoms).
Greeting,
Hector.
--------------------------------------
Dr. Hector A. Baldoni
Profesor Titular (FQByF-UNSL)
Investigador Adjunto (IMASL-CONICET)
Area de Quimica General e Inorganica
Universidad Nacional de San Luis
Chacabuco 917 (D5700BWS)
San Luis - Argentina
hbaldoni at unsl dot edu dot ar
Tel.:+54-(0)266-4520300 ext. 6157
--------------------------------------
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Received on Tue Apr 21 2020 - 18:00:02 PDT
