|
|||||||||||||||||||||||||||||||||
AMBER Archive (2004)Subject: AMBER: a question about anal
From: Xiao He (hx_at_itcc.nju.edu.cn)
Hi
I want to calculate the interaction energy between 2 residues.
This is my input analin
TITEL
I have prepared the test.top,test.crd
anal -i analin -o analout -p test.top -c test.crd -O
OUT:
and the output analout file:
2. DATA CONTROL:
TITEL
NTX =***** NTXO = 0 NRC = 0
NTB =***** BOXX = 0.000 BOXY = 0.000
NTF =***** NTID = 0 NTN = 0
RCUT = 20.00 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
It seems NTX,NTB,NTF,IMAX are not read in.
Thanks!
Xiao He
-----------------------------------------------------------------------
| |||||||||||||||||||||||||||||||||
|