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:
---------------------------------------------------------------------------------------------------------
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Amber 10 SANDER 2008
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| 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
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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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Received on Sun Jun 29 2008 - 06:07:42 PDT
