Dear Amber Users,
I am trying to perform thermodynamic integration using soft core potentials.
But I am faced with the following error. Can anyone please help. Thank you
in advance.
-------------------------------------------------------
Amber 10 SANDER 2008
-------------------------------------------------------
| Run on 04/05/2010 at 11:01:29
[-O]verwriting output
File Assignments:
| MDIN: min.in
| MDOUT:
min.out
|INPCRD:
comp_final.inpcrd
| PARM:
comp_final.prmtop
|RESTRT:
min1.rst
| REFC:
refc
| MDVEL:
mdvel
| MDEN:
mden
| MDCRD:
mdcrd
|MDINFO:
mdinfo
|INPDIP:
inpdip
|RSTDIP:
rstdip
Here is the input file:
Minimisation
&cntrl
imin =
1,
ntx =
1,
maxcyc=500,
ntpr =
100,
ntf =
2,
ntc =
2,
ntb =
1,
cut =
9.0,
icfe =
1,
clambda =
0.1,
ifsc =
0,
crgmask='',
scmask='',
/
error in reading namelist cntrl
--
Hymavathi,
MS(Pharm),
Center for Pharmacoinformatics,
National Institute of Pharmaceutical Education and Research(NIPER),
Mohali,
INDIA.
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Received on Mon Apr 05 2010 - 05:30:03 PDT
