do the remd test cases pass?
On Fri, Jun 27, 2008 at 5:01 AM, rebeca <rebeca.mmb.pcb.ub.es> wrote:
> Hello,
> I am trying to do a REMD calculation using AMBER 10, and I following the
> tutorial from the Amber page
>
> http://amber.ch.ic.ac.uk/tutorials/advanced/tutorial7/index.htm
>
> When I try to do the equilibration step (rem 0), I get this error:
> ---------------------------------------------------------------------------------------------------------
>
> -------------------------------------------------------
> Amber 10 SANDER 2008
> -------------------------------------------------------
>
> | Run on 06/27/2008 at 10:56:19
> [-O]verwriting output
>
> File Assignments:
> | MDIN: equilibrate.mdin.001
> | MDOUT: equilibrate.mdout.001
> |INPCRD: min.rst
> | PARM: 1ftg.dry.top
> |RESTRT: equilibrate.rst.001
> | REFC: refc
> | MDVEL: mdvel
> | MDEN: mden
> | MDCRD: equilibrate.mdcrd.001
> |MDINFO: equilibrate.mdinfo.001
> |INPDIP: inpdip
> |RSTDIP: rstdip
>
>
> Here is the input file:
>
> Equilibration
> &cntrl
> irest=0, ntx=1,
> nstlim=100000, dt=0.002,
> irest=0, ntt=3, gamma_ln=1.0,
> temp0=300.00, ig=12236,
> ntc=2, ntf=2, nscm=1000,
> ntb=0, igb=5,
> cut=999.0, rgbmax=999.0,
> ntpr=500, ntwx=500, ntwr=100000,
> nmropt=1,
> /
> &wt TYPE= END
> /
> DISANG=1ftg_dry_chir.dat
> error in reading namelist cntrl
> -----------------------------------------------------------------------------------------------------------------------
>
> I have used just the same input files than those shown in the tutorial. Any
> suggestion about the cause of the error?
>
> Thanks a lot in advance for your help,
>
> Rebeca García Fandiño
> Parc Cientific de Barcelona
> rebeca.mmb.pcb.ub.es
>
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--
===================================================================
Carlos L. Simmerling, Ph.D.
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Received on Sun Jun 29 2008 - 06:07:46 PDT
