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
Received on Fri Jun 28 2002 - 06:35:34 PDT
