proper order for par files in namd

From: Mayne, Christopher G (
Date: Fri May 01 2015 - 09:21:11 CDT


This is because the toppar_water_namd.str file contains NBFIX terms for two different ion-carboxylate interactions -- one in the _prot and one in the _cgenff files. Each of those files contains the vdW terms for the specific carboxylate oxygen atoms, so if those aren't read in the NBFIX statement throws this error. Either include both of those files, or comment out the NBFIX term if it's not relevant.

Christopher Mayne

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