I am trying to do a short MD with holding protein fixed. But it gave me
the following error message,
---------------------------------------------------
Total number of mask terms = 70195
Total number of mask terms = 140390
| Total Ewald setup time = 0.17934799
-----------------------------------------------------------------------------
-
NSTEP = 0 TIME(PS) = 0.000 TEMP(K) = 145.70 PRESS = -6251.52
Etot = -142853.8179 EKtot = 12999.1687 EPtot = -155852.9865
BOND = 199.8291 ANGLE = 753.9283 DIHED = 1595.4585
1-4 NB = 1194.8248 1-4 EEL = 17423.9459 VDWAALS = 13876.1800
EELEC = -190897.1533 EHBOND = 0.0000 CONSTRAINT = 0.0000
EKCMT = 3742.7499 VIRIAL = 76340.5825 VOLUME = 537848.7398
Density = 0.8249
Ewald error estimate: 0.1798E-04
-----------------------------------------------------------------------------
-
COORDINATE RESETTING CANNOT BE ACCOMPLISHED,
DEVIATION IS TOO LARGE
NITER, NIT, LL, I AND J ARE : 0 0 590 1144 1146
and my input file is,
Initial md with wat TIP3 model, protein fixed
&cntrl
imin=0, ntc=2, ntf=2, tol=0.00001,
scee=1.2,
ntx=1, irest=0, cut=10.0,
ntb=2, ntp=1, npscal=1, pres0=1.0, taup=0.2,
nstlim=10000, dt=0.02,
temp0=300.0, tempi=100.0, ig=71277, ntt=1,
&end
&wt
type='TEMP0', istep1=0, istep2=500,
value1=100.0, value2=300.0,
&end
&wt
type='TEMP0', istep1=500, istep2=10000,
value1=300.0, value2=300.0,
&end
&wt
type='END',
&end
&rst
iat=0,
&end
Hold the protein fixed
2000.0
RES 1 380
END
END
Does someone know what is wrong in my input file?
Thanks in advance.
Difei
Di-Fei Wang, Ph.D
Department of Chemistry and Biochemistry
University of Notre Dame
Notre Dame, IN, 46556
U.S.A.
email: dwang_at_nd.edu
tel:(219)-631-6013(Lab.)
(219)-251-0836(Home)
fax:(219)-631-6652
Received on Tue Oct 16 2001 - 18:00:26 PDT
