|
|||||||||||||||||||||||||||||||||
AMBER Archive (2002)Subject: group input in ANAL
From: Elizabeth K. White (ekwhite_at_goober.cs.colorado.edu)
I am having a hell of a time getting ANAL to believe in my groups for
Many thanks, E
My analin file is this:
TITLE 'PGB'
---------------------------------------------------------------
1. RESOURCE USE:
Memory Use Allocated Used
| Max Nonbonded Pairs: 630851 packed 1 to a machine word
2. DATA CONTROL:
TITLE 'PGB'
NTX = 1 NTXO = 0 NRC = 0
NTB = 0 BOXX = 0.000 BOXY = 0.000
NTF = 1 NTID = 0 NTN = 1
RCUT = 15.00 SCNB = 2.00
IMAX EBMAX EANMAX EDIHMAX ENB14MAX
EEL14MAX ENBMAX EELMAX EHBMAX ECONSMAX
3. A T O M I C C O O R D I N A T E S
NUMBER OF ATOMS = 12463
| |||||||||||||||||||||||||||||||||
|