I'm trying to run thermodynamic integration, and have followed the manual pretty much to the letter so far.
The only problem I've run into is that when I try to run
prun -n 2 sander -ng 2 -groupfile 0.tp3.TI.in
I get the error message:
>mdfil: Error unknown flag: -ng
>usage: sander [-O|A] -i mdin -o mdout -p prmtop -c inpcrd -r restrt
>[-ref refc -x mdcrd -v mdvel -e mden -idip inpdip -rdip rstdip -mdip mddip -ng numgroup -remlog remlog -rem [0|1|2] -inf mdinfo -radii radii]
>Consult the manual for additional options
It strikes me as odd that the flag is unknown, but also in the list of known flags... should they be in a specific order??
Regards,
Martin Klefas-Stennett
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Received on Sun Sep 23 2007 - 06:07:07 PDT
