I'm an italian student of Pharmaceutical Biotechnologies at the University of
Bologna (I'm a friend of Cristina Dezi!), my name is Giovanni and I've a
problem when I run a Sander file. This is my Sander.in file:
#
#Sander Input file
#
&cntrl
imin=0,nmrmax=0,
ntx=5,irest=1,
ntpr=100,ntwx=100,ntwv=0,ntwe=100,ntwxm=0,
ntf=2,ntb=0,idiel=1,dielc=1.0,cut=10.0,
cut2nd=15.0,
nsnb=25,scnb=2.0,scee=1.2,
ibelly=1,ntr=0,
nrun=40,nstlim=500,ntcm=1,dt=0.001,init=4,
temp0=298.0,tempi=298.0,
ig=71277,ntt=5,tautp=0.2,tauts=0.1,
ntc=2,tol=0.00025,
jfastw=0,
&end
Group input for atoms allowed to move
RES 1 9
RES 15 17
RES 19 30
RES 32 63
RES 65 79
RES 85
RES 87 88
RES 90 126
RES 128 129
RES 132
RES 134 142
RES 145 292
RES 295 3243
END
END
And this is the error message in the Sander.out:
COORDINATE RESETTING CANNOT BE ACCOMPLISHED,
DEVIATION IS TOO LARGE
NITER, NIT, LL, I AND J ARE : 0 0 955 2113 2114
FATAL ERROR
Can you, please, help me?
Thank you in advance and forgive my bad english.
Many Regards,
Giovanni Bottegoni
Received on Tue Jan 25 2000 - 02:56:21 PST
