On 10/13/12 9:49 AM, Arman Mahboubi Soufiani wrote:
Dear Justin,
The followings are the two successive commands I used:
*grompp -f justPLA.mdp -c 20LA-2layer-4chains.gro -p t-PLA.top -o
justPLA-em.tpr
mdrun -deffnm justPLa-em*
These commands would not produce the error posted previously. The error would
have resulted from:
mdrun -deffnm justPLA-em.tpr
The fact that the capitalization is different and the nature of the suffix
supports this conclusion. It is better to copy directly from the terminal
rather than try to recreate what you did. In any case, proper invocation of the
command should solve the issue. mdrun is looking for an .xvg file containing
parameters for a tabulated dihedral; it needs to be named appropriately to
function correctly.
-Justin
--
========================================
Justin A. Lemkul, Ph.D.
Research Scientist
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 [email protected]
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 [email protected].
* Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
