[gmx-users] .mdp format

Chih-Ying Lin chihying2008 at gmail.com
Thu Jul 3 18:24:31 CEST 2008

if I am in my working directory,
and give the command in my .mdp file

include           =-I/my_working_directory

I will get the following error....
Program grompp, VERSION 3.3.3
Source code file: grompp.c, line: 469
Fatal error:
number of coordinates in coordinate file (xxx.gro, 24)
             does not match topology (xxx.top, 0)

With Justin explaination,
More or less, yes.  By default, Gromacs searches $GMXLIB and the current
working directory for the necessary topology information.  The "include
= -I" line can be used to specify the location(s) of other necessary

Does it mean that I could simply delete the
"include=-I/my_working_directory" command??

Thanks a lot


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