On Wed, Jul 17, 2002, Xavier Deupi wrote:
>
> In the "old" edit program, you could build general solvent boxes using the
> GEN control word.
> Within this option you were able to set the starting density of your box
> with the keyword SCALE.
>
> a) Is there any way to do that with the leap SolvateBox option?
No. Suggested patches are welcome. I think the view of the current
developers is that the poor intial density is not a serious problem: it
can be removed with a fairly short constant pressure equilibration (which is
needed anyway for other purposes). But we are certainly willing to consider
good ideas for getting a better initial set of coordinates.
..regards...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 Wed Jul 17 2002 - 13:14:40 PDT
