AMBER Archive (2002)

Subject: error in rMD

From: Monica (monicdbs_at_iitr.ernet.in)
Date: Fri Jun 28 2002 - 08:35:34 CDT

Dear Amberusers,

I am running constant temp molecular dynamics on DNA
hexamer.
My input file is :
-----------------------------------------
 &cntrl
       imin=0, ntx=4, nstlim=50000,
       temp0=300.0, tempi=300.0, igb=3
       ntt=1, ntb=0, ntf=1, nmropt=1, vlimit=20,
       ntpr=1000, ntt=1, ntwx=5000, ntwv=5000, ntwe=5000,
       cut=10.0, scee=1.2,
 &end
#
 #HEATING AT CONSTANT TEMPERATURE OF 300 K

 &wt type='TEMP0', istep1=0,istep2=50000,value1=300.,
            value2=300., &end
 &wt type='REST', istep1=0,istep2=200,value1=0,
            value2=0, &end
 &wt type='REST', istep1=201,istep2=1000,value1=0.0,
            value2=20.0, &end
 &wt type='REST', istep1=1001,istep2=50000,value1=20.0,
            value2=20.0, &end
 &wt type='END' &end
LISTOUT=POUT
DISANG=RST1
Group input for restrained atoms
 1.0
RES 1 12
END
END
------------------------------------------------------------------
When I run MD using this input file then it gives
following error:
 Unit 5 Error on OPEN: mdin
 can't close stderr: [1001] illegal unit number
logical unit 0, named 'stderr'
Abort (core dumped) /usr/ccs/bin/make/-i: Not a directory
----------------------------------------------------------------
Please advice.

Thanking you

Monica
Deptt Biosci Biotech
IIT, Roorkee