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Problems fixed in revision 3.1.3 |
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Wednesday, 12 October 2005 |
- Double precision sometimes caused compiler errors due to a windows-specific function. It didn't affect any results.
- Identification of Intel compilers on ia-64.
- The
topology parsing by grompp should now be foolproof, previously the
results could be incorrect when the user added a second directive [
atomtypes ], [ nonbonded_params ] or [ pairtypes ] to the forcefield.
- grompp
now gives a fatal error when parameters definitions appear after [
moleculetype ] in the topology, in previous versions this could cause
incorrect results.
- In the topology additional [ atomtypes ]
sections can now be used after [ nonbonded_params ] and [ pairtypes ]
sections, in previous versions this could cause incorrect results.
- grompp now generates a warning when parameters for an interaction are redefined with different values.
- pdb2gmx
now generates a fatal error when H or O atoms are missing in the pdb
file. In previous versions pdb2gmx could produce incorrect topologies
for pdb files without hydrogens when the user added a residue to the
rtp file, but forgot to update the hydrogen database.
- Double parameter definitions for bonded interactions in DNA have been removed from the gmx and gmx2 forcefields.
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