[gmx-users] bug in trjconv?

Harry Mark Greenblatt harry.greenblatt at weizmann.ac.il
Wed Apr 11 13:13:49 CEST 2018


   In a given system with several chains, after minimisation the chains are split up by PBC.   Using trjconv on this file to put all the chains back into a unified complex, the Ions are converted to water molecules.
The input file (-f) and the reference file (-s) had waters and Ions (sodium and chloride), but the output file has only waters (waters have replaced the ions).   Seems to be a bug.



Harry M. Greenblatt
Associate Staff Scientist
Dept of Structural Biology           harry.greenblatt at weizmann.ac.il<mailto:harry.greenblatt at weizmann.ac.il>
Weizmann Institute of Science        Phone:  972-8-934-6340
234 Herzl St.                        Facsimile:   972-8-934-3361
Rehovot, 7610001

More information about the gromacs.org_gmx-users mailing list