On Wed, Jul 09, 2003, Andrei Leitão wrote:
>
> Unfortunately, my procedure failed completely, the system
> heated 200K in only 15ps (this is the same result that I
> got before without any specific temperature control).
>
> The last step (MD):
> ...
> temp0 = 300.0, tempi = 100.0,
> ig = 71277, heat = 0.0,
> ntt = 1,
> vlimit = 20.0,
>
> &end
> &ewald
> &end
> &wt
> type='TEMP0', istep1=0, istep2=10000,
> value1=100.0, value2=150.0,
> &end
...
Carlos had some good ideas, but I suspect that the real problem is more
trivial: section TWO (the &wt namelist) is only read if nmropt>1, and you
still have the default value of 0.
Try setting nmropt=1 (even though you don't have any "NMR" restraints)
and see if that helps.
This is a semi-bug: sander should probably read section TWO stuff under all
circumstances....
...good luck...dac
--
==================================================================
David A. Case | e-mail: case.scripps.edu
Dept. of Molecular Biology, TPC15 | fax: +1-858-784-8896
The Scripps Research Institute | phone: +1-858-784-9768
10550 N. Torrey Pines Rd. | home page:
La Jolla CA 92037 USA | http://www.scripps.edu/case
==================================================================
Received on Wed Jul 09 2003 - 22:53:01 PDT
