we can't help understand your input file unless you show us the input file.
On Mon, Apr 5, 2010 at 8:17 AM, Hyma vathi <hymavathi.niper.gmail.com>wrote:
> 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.
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon Apr 05 2010 - 05:30:04 PDT
