Rongliang Wu wrote:
Hello, gmx-users，
i finished compiling the gromacs-3.3.1 but when i run genbox it said aminoacids.dat not found. then i set the GMXLIB environmental variable to find the top folder.
but when i used the grompp command it said:
ao7.top:11:24: ffoplsaa.itp: No such file or directory
ao7.top:648:19: spc.itp: No such file or directory
ao7.top:658:20: ions.itp: No such file or directory
cpp exit code: 256
Tried to execute: '/usr/bin/cpp
-I/export/home/wurl/software/gromacs/share/gromacs/top: ao7.top > gromppDx0yaF'
The '/usr/bin/cpp' command is defined in the .mdp file
processing topology...
Cleaning up temporary file gromppDx0yaF
-------------------------------------------------------
Program grompp, VERSION 3.3.1
Source code file: topio.c, line: 388
Fatal error:
Invalid order for directive moleculetype, file ""ao7.top"", line 13
-------------------------------------------------------
it is clear that the program still cannot find the itp files in the top folder?
why? is there anyother environmental variables that i didnot set ?
Did you do
source GMXRC ?
Or otherwise, did you clean up previous installations beforehand?
Regards
Thanks
Rongliang Wu
[EMAIL PROTECTED]
2006-04-09
------------------------------------------------------------------------
_______________________________________________
gmx-users mailing list [email protected]
http://www.gromacs.org/mailman/listinfo/gmx-users
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to [EMAIL PROTECTED]
Can't post? Read http://www.gromacs.org/mailing_lists/users.php
--
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
[EMAIL PROTECTED] [EMAIL PROTECTED] http://folding.bmc.uu.se
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
_______________________________________________
gmx-users mailing list [email protected]
http://www.gromacs.org/mailman/listinfo/gmx-users
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to [EMAIL PROTECTED]
Can't post? Read http://www.gromacs.org/mailing_lists/users.php
