[gmx-users] CGENFF validation / optimization

[Adarsh V. K.]

Dear all,

While suing CGENFF server for " *.str " file generation, Few of the
penalties were found to be higher than 50. How to do
validation/optimization.? Is there any recommended softwares / servers
available for

* " extensive validation / optimization." or any standard procedure
available to do validation / optimization ?The *.str file also contains the
following message.*
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! "penalty" is the highest penalty score of the associated parameters.
! Penalties lower than 10 indicate the analogy is fair; penalties between 10
! and 50 mean some basic validation is recommended; penalties higher than
! 50 indicate poor analogy and mandate extensive validation/optimization.
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