AMBER Archive (2008)

Subject: AMBER: REMD Amber10 : error in reading namelist cntrl

From: rebeca (rebeca_at_mmb.pcb.ub.es)
Date: Fri Jun 27 2008 - 04:01:26 CDT

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_at_mmb.pcb.ub.es

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