File: water_amber.py

package info (click to toggle)
pymol 3.1.0%2Bdfsg-1
  • links: PTS, VCS
  • area: main
  • in suites: forky, sid, trixie
  • size: 74,084 kB
  • sloc: cpp: 482,660; python: 89,328; ansic: 29,512; javascript: 6,792; sh: 84; makefile: 25
file content (22 lines) | stat: -rw-r--r-- 1,096 bytes parent folder | download | duplicates (3)
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
#A* -------------------------------------------------------------------
#B* This file contains source code for the PyMOL computer program
#C* copyright 1998-2000 by Warren Lyford Delano of DeLano Scientific.
#D* -------------------------------------------------------------------
#E* It is unlawful to modify or remove this copyright notice.
#F* -------------------------------------------------------------------
#G* Please see the accompanying LICENSE file for further information.
#H* -------------------------------------------------------------------
#I* Additional authors of this source file include:
#-*
#-*
#-*
#Z* -------------------------------------------------------------------

normal = {
('HOH'  , 'O'     ) : { 'type' : 'OW'   , 'charge' : -0.8340 } ,
('HOH'  , 'H2'    ) : { 'type' : 'HW'   , 'charge' :  0.4170 } ,
('HOH'  , 'H1'    ) : { 'type' : 'HW'   , 'charge' :  0.4170 } ,
('WAT'  , 'O'     ) : { 'type' : 'OW'   , 'charge' : -0.8340 } ,
('WAT'  , 'H2'    ) : { 'type' : 'HW'   , 'charge' :  0.4170 } ,
('WAT'  , 'H1'    ) : { 'type' : 'HW'   , 'charge' :  0.4170 } ,
}