comp-chem/NWChem
1
0
Fork 0
mirror of https://github.com/nwchemgit/nwchem.git synced 2026-07-21 06:25:21 -04:00
Code Issues Projects Releases Packages Wiki Activity Actions 4

Tjerk's additions

Browse source
This commit is contained in:
Theresa Windus 2001-01-16 23:06:43 +00:00
parent 46ee94fe01
commit 917f9a8c41
1 changed files with 5 additions and 0 deletions
Download patch file Download diff file Expand all files Collapse all files

5
release.notes.4.0
View file

@ -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.