Chih-Ying Lin wrote:
Hi
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)
When you get error messages, the first step should be to do a thorough
search of the wiki (wiki.gromacs.org) and the mailing list archive. If
you had done this, you would have come across:
http://wiki.gromacs.org/index.php/Errors#Number_of_coordinates_in_coordinate_file_does_not_match_topology
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
topologies.
Does it mean that I could simply delete the
"include=-I/my_working_directory" command??
Yes, including the working directory would be redundant.
-Justin
Thanks a lot
Lin
--
========================================
Justin A. Lemkul
Graduate Research Assistant
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
========================================
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