Hi Edward,
I just need to comment on this.
To define contact atoms, you must use "solvated united atoms" that is atoms
with implicit hydrogens where needed (united radius), this radius being further
increased by that of a molecule of water.
Why is that?
In vacuum, it was shown that at a dist
al Message-
From: CCP4 bulletin board [mailto:CCP4BB@JISCMAIL.AC.UK] On Behalf Of Edward A.
Berry
Sent: Friday, May 15, 2015 3:08 PM
To: CCP4BB@JISCMAIL.AC.UK
Subject: [ccp4bb] Two kinds of solvent-accessible-surface ?
If I remember correctly, there are two different ways to calculate a surface b
f Edward A.
Berry
Sent: Friday, May 15, 2015 3:08 PM
To: CCP4BB@JISCMAIL.AC.UK
Subject: [ccp4bb] Two kinds of solvent-accessible-surface ?
If I remember correctly, there are two different ways to calculate a surface by
rolling a ball over it, and i think that I want a program to calculat
If I remember correctly, there are two different ways to calculate a surface by
rolling a ball over it, and i think that I want a program to calculate the
non-conventional one.
As I understand, the ASA is defined as the surface traced out by the _center_
of the rolling sphere, i.e. one radius
