Hi Xin,
I do not see any error message in your nmode_lig.1.out .
Does your calculation stop ?
If not, just wait a bit more. Nmode calculations are very long and nmode
seems stuck just after having written what I saw in your output file,
since it does not
write anything until the matrix is diagonalized (this may take few
hours, depending on the
size of your system and the computer you have).
Good luck,
Fabien
Xin Hu wrote:
> Hi Holger,
> Thank you for your help. I re-compiled the "serial" sander and run
> for MM_PBSA, as you suggested, it works well.
> But I got a problem in the next step of calculation the entropy using
> N-mode. I do not know what's the problem, it seems to be stuck there
> on the "Calc entropy" after minimize the first structure. I attached
> all the input/output of the minmization file and nmode files. Could
> you please look over to figure out the problem?
>
> Thank you very much for your help.
>
> Xin
>
> ---
>
q--
__________________________________________________________________
Fabien Cailliez Tel : 01 58 41 51 63
Laboratoire de Biochimie Théorique e-mail : cailliez.ibpc.fr
IBPC 13, rue Pierre et Marie Curie
75005 Paris
__________________________________________________________________
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Received on Tue Apr 12 2005 - 17:53:01 PDT
