On Mon, Oct 21, 2002, Sichun Yang wrote:
> But I can get all the ouput files but the -x sa.crd and -e sa.en.
You have to set ntwx and ntwe to get output into these files; the default
is not to dump coords and energies there.
>
> By the way, I get an error from the mdinfo file
> Ewald error estimate: 0.1000E+01
You are not running ewald, so this line doesn't mean anything. We need
the fix the program to only output that when PME is activated.
..good luck...dac
--
==================================================================
David A. Case | e-mail: case_at_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 Mon Oct 21 2002 - 11:59:27 PDT
