The accuracy of biomolecular
simulations depends on the accuracy
of an empirical molecular mechanics potential known as a force field:
a set of parameters and expressions to estimate the potential from
atomic coordinates. Accurate parametrization of force fields for small
organic molecules is a challenge due to their high diversity. One
of the possible approaches is to apply a correction to the existing
force fields. Here, we propose an approach to estimate the density
functional theory (DFT)-derived force field correction which is calculated
during the run of molecular dynamics without significantly affecting
its speed. Using the formula known as a property map collective variable,
we approximate the force field correction by a weighted average of
this force field correction calculated only for a small series of
reference structures. To validate this method, we used seven AMBER
force fields, and we show how it is possible to convert one force
field to behave like the other one. We also present the force field
correction for the important anticancer drug Imatinib as a use case
example. Our method appears to be suitable for adjusting the force
field for general drug-like molecules. We provide a pipeline that
generates the correction; this pipeline is available at .
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