[gmx-users] Info regarding restrained minimization, equilibration & production
paolo.costa85 at gmail.com
Wed May 6 17:35:40 CEST 2020
Dear Gromacs users,
I am interested on studying the interaction between large metal cluster
anions (polyoxometallates, POM) with different organic cations (e.g
perylenes, etc..) in water.
I have already the non bonded parameters of POMs from literature, while the
bonded parameters I calculated from Gaussian and VFFDT software.
If I do not apply a position restraining force on the POM atoms, the POM
structure gets distorted too much from the experimental one. I guess this
is due to the lack of a good force field parametrization for
*Thus, my question is the following:*
*can I keep applying a position restraining force on POM atoms during the
minimization, equilibration and production steps or is it conceptually
Paolo Costa, Ph.D.
Department of Chemistry and Biomolecular Sciences
University of Ottawa
10 Marie Curie, Ottawa, ON K1N 6N5, Canada
Room number: DRO 326 (D'Iorio Hall)
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