Periodic b.c not applied for AMOEBA vdw force

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Mark Friedrichs
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Joined: Fri Jun 09, 2006 11:23 am

Periodic b.c not applied for AMOEBA vdw force

Post by Mark Friedrichs » Wed Feb 08, 2012 2:45 pm

A incorrect initialization of a variable in TINKER 6.0.04 leads to the use of non-periodic boundary conditions for the AMOEBA plugin vdw force for calculations employing PME. The initialization was corrected in TINKER 6.0.05 If you are using TINKER 6.0.04, the fix is to edit unitcell.f and change 'nosymm = .true.' to 'nosymm = .false.' at line 52.
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