gmx check - Redmine #2279
Archive from user: Marie-Madeleine Walz
Using the tool “gmx check” comparing two .tpr files with different number of particles (e.g. ions):
For the .tpr file with less ions a random number (from memory) was printed and compared to the parameter values (e.g. the type, ptype, resind, atomnumber, m, q, etc.) from the .tpr file with more ions for all excess ions.
(from redmine: issue id 2279, created on 2017-10-23 by gmxdefault, closed on 2017-12-11)
- Changesets:
- Revision 23e6e70e by Berk Hess on 2017-10-24T19:27:20Z:
Fix gmx check for tprs with different #atoms
Fixes #2279.
Change-Id: I0a56cb30922ba2831bd6177ca6025e15a25dbed6