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Theresa Windus 2001-01-16 23:06:43 +00:00
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@ -275,8 +275,13 @@ List of Release 4.0.1 changes in the source and binary download files:
when run in parallel when run in parallel
o QM MD restarts no longer fail under MPI o QM MD restarts no longer fail under MPI
o MD restart files are no longer overwritten o MD restart files are no longer overwritten
o DNA and RNA fragments were missing some ring closure bonds.
o In the prepare module, the distance restraint definition is fixed.
o In the MD module, some printing has been removed when performing
distance restraints.
o Order of variables for the LINK card in the PDB file is now correct o Order of variables for the LINK card in the PDB file is now correct
o COSMO gradients are now always calculated numerically. o COSMO gradients are now always calculated numerically.
o UDFT calculations with COSMO behave better. o UDFT calculations with COSMO behave better.
o NWChem now dies gracefully when COSMO is run with either spherical o NWChem now dies gracefully when COSMO is run with either spherical
basis functions or with ECPs. basis functions or with ECPs.
o Documentation has been updated based on the above changes.