AW: Running gromacs in namd

From: Norman Geist (
Date: Tue Nov 29 2016 - 01:36:48 CST

Well, the exact error is just:


Molecule DMPC undefined


This is because namd doesn’t follow linked *.itp files from your topology file. Please just copy the content of all required *.itp files into your *.top file and try again.


Best of luck


Norman Geist

Von: [] Im Auftrag von Subbarao Kanchi
Gesendet: Dienstag, 29. November 2016 07:31
Betreff: namd-l: Running gromacs in namd


Dear Michael Makowski,

                                   I am trying to run gromacs simulation in namd and getting the error "USING ARITHMETIC MEAN TO COMBINE L-J SIGMA PARAMETERS Molecule DMPC undefined" I have seen your post in the mailing list "". Could you let me know that how did you overcome this problem to run gromacs simulation in namd.


Subbarao Kanchi.


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