Dear Miss or Mister,
I'm using Amber 11. And I've tried to run an equilibration process.
Previously I used Amber 8, so I've decided to used the old input file.
Amber8 is working with this input file, but Amber 11 give me the following
mistake: error in reading namelist cntrl. Below is my output file. I still
don't know what is wrong. May you help me to solve this question.
-------------------------------------------------------
Amber 11 SANDER 2010
-------------------------------------------------------
| Run on 06/25/2011 at 23:08:08
[-O]verwriting output
File Assignments:
| MDIN: min1.in
| MDOUT:
d2y71_hp72.min1.out
|INPCRD:
d2y71_hp72.crd
| PARM:
d2y71_hp72.top
|RESTRT:
d2y71_hp72.m1.rst
| REFC:
refc
| MDVEL:
mdvel
| MDEN:
mden
| MDCRD:
mdcrd
|MDINFO:
mdinfo
| MTMD:
mtmd
|INPDIP:
inpdip
|RSTDIP:
rstdip
|INPTRA:
inptraj
|
Here is the input file:
#Minimizacion de Hidrogenos de WAT (reorientacion de dipolos): minimizacion
de
&cntrl
ntx = 1, ntrx =
1,
ntpr =
500,
ntf = 1, ntb = 2, dielc =
1,
cut = 9.0, nsnb =
10,
scnb = 2.0, scee =
1.2,
ntr =
0,
imin = 1, maxcyc = 99999, ncyc =
5000,
ntmin = 0, dx0 = 0.1, dxm = 0.5, drms =
0.0001,
temp0 = 300.0, tempi = 300.0, ntt =
0,
vlimit = 20.0, ibelly =
1,
ntp = 1, ntc =
1,
&end
&ewald
use_pme=0, vdwmeth=0,
eedmeth=4,ischrgd=1,
&end
FIND
* HW *
WAT
SEARCH
RES 444
13396
END
END
error in reading namelist cntrl
Thank you for your assistance,
Antonio
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Received on Sat Jun 25 2011 - 14:30:03 PDT
