rlistlong seems not to work correctly for grompp warning
Francesco reported an error with rlistlong= 1.4 and rvdw = rlist = 1.2 in http://lists.gromacs.org/pipermail/gmx-users/2013-February/079049.html. It looks to me like this error message should notice that rlistlong > rlist by enough that the size of the reported charge group is not an issue.
corrected grompp rvdw charge-group radii check
The grompp note for charge-group radii larger than the buffer size
for VdW interactions only checked for rlist, not rlistlong.
#1 Updated by Mark Abraham over 4 years ago
http://lists.gromacs.org/pipermail/gmx-users/2013-February/079051.html seems related, also
#2 Updated by Chris Neale over 4 years ago
- File rlistIssue.tgz added
Here are the files to reproduce the grompp note in version 4.5.5.
NOTE 2 [file empty.mdp]:
The sum of the two largest charge group radii (0.000000) is larger than
rlist (1.000000) - rvdw (1.500000)
Where rlist - rvdw is actually a negative value.