AMBER Archive (1999)

Subject: Re: solvent box

From: Bill Ross (ross_at_cgl.ucsf.edu)
Date: Mon Nov 29 1999 - 17:20:36 CST

Here's an answer:

If using leap,

> solvatebox mymol mymol 10

would produce a ~20A cube of 'mymol' which could then
be equilibrated to some degree of reality (and smaller
size). If 'mymol' is extended (not very spherical) there
may be problems, in which case building by repeated import
& positioning followed by adding a box may be req'd.

Bill Ross