[gmx-developers] exclude certain atoms from virial calcs

Alexander Herz aherz.kazan at arcor.de
Wed Aug 19 12:40:58 CEST 2009


is there a way to exclude certain atoms from virial calculations?
I can set the forces on these atoms to 0 before calc_vir is called.
But then the shifted virial contributions from these atoms will still be
used as these
are calced in the kernels and are part of fshift if I'm not mistaken?


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