Olga Ivchenko wrote:
Dear All,
I have created creating topology file using *prodrg_beta (using gromos
96 ff) <http://davapc1.bioch.dundee.ac.uk/cgi-bin/prodrg_beta>*. When I
am trying to run energy minimization it writes an error:
Please consider carefully the caveats about PRODRG noted here (second
paragraph):
http://www.gromacs.org/Downloads/Related_Software/PRODRG#Tips
Syntax error - File creatine.top, line 19
Last line read:
'[ moleculetype ]'
Invalid order for directive moleculetype
I looked at previoust mailing lists according this problem. I can not
find direct answer.
http://www.gromacs.org/Documentation/Errors#Invalid_order_for_directive_defaults
Somehow you've cut and pasted such that you've got a [moleculetype] directive
out of order.
I tried to add this line in the topology file
#include "ffG43a1.ff/DRGGMX.itp"
An again an error:Fatal error:
Topology include file "ffG43a1.ff/DRGGMX.itp" not found
Then either the file doesn't exist or isn't within the search path grompp is
trying.
-Justin
Please can you advice me on this.
Yours sincerely,
Olga
--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
========================================
--
gmx-users mailing list gmx-users@gromacs.org
http://lists.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to gmx-users-requ...@gromacs.org.
Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
