Hello,
I have two molecules (Mol A=1-133residues, Mol B=134-135
residues). I want to do a belley dynamics constraining Mol A, allowing mol
B and waters. Also, I want to impose some pairwise atomic constraints. So
I have tried the following i/p. Below it is the error. Can anyone kindly
tell me where the problem is?
Thanks a lot,
-Sanjeev
---------------------------------------------------------------------------
Equlibriation
&cntrl
imin=0,
ibelly=1,
nmropt=1,
ntx=1, irest=0,
ntpr=50, ntwr=500, iwrap=1, ntwx=500, ntwe=50,
ntf=2, ntb=1, igb=0, scnb=2.0, scee=1.2,
cut=12.0,
nstlim=2500, ndfmin=6, ntcm=1, dt=0.002,
tempi=100., temp0=200., ntt=1, tautp=0.5, dtemp=0.,
ntp=0, taup=0.5, npscal=1,
ntc=2, tol=0.00001,
/
&ewald
vdwmeth=1,
/
group no 1
RES 134 4490
END
END
&rst
iat=649, 2189, r3=2.5, r4=3.5, rk2=25,
&end
&rst
iat=649, 2194, r3=2.5, r4=3.5, rk2=25,
&end
&rst
iat=2080, 2198, r3=2.5, r4=3.5, rk2=25,
&end
.
.
.
----------------------------------------------------------------------------------
LOADING THE BELLY ATOMS AS GROUPS
----- READING GROUP 1; TITLE:
Equlibriation
***PROBLEMS WITH GROUPntx= -4 0 0 0 0 0 0 0
0 0 0 0 0 0*******
GRP 1 RES 4996 TO 6
GRP 1 RES 4996 TO 496
GRP 1 RES 6 TO 6
GRP 1 RES 1796 TO 816
GRP 1 RES 56 TO 6
***PROBLEMS WITH GROUPnstl 56 6***** 0 0 0 0 0
0 0 0 0 0 0*******
GRP 1 RES***** TO 6
***PROBLEMS WITH GROUPtemp***** 6 -154 -24 0 0 0 0
0 0 0 0 0 0*******
***PROBLEMS WITH GROUPntp= -154 6 0 0 0 0 0 0
0 0 0 0 0 0*******
***PROBLEMS WITH GROUPntc=***** 0 0 0 0 0 0 0
0 0 0 0 0 0*******
GRP 1 RES21976 TO 4490
GRP 1 RES***** TO *****
GRP 1 RES***** TO 4490
GRP 1 RES43246 TO 43246
GRP 1 RES21936 TO 4490
GRP 1 RES***** TO 4490
GRP 1 RES21886 TO 4490
GRP 1 RES***** TO 4490
GRP 1 RES21936 TO 4490
GRP 1 RES***** TO 4490
GRP 1 RES21976 TO 4490
GRP 1 RES***** TO 4490
GRP 1 RES21976 TO 4490
GRP 1 RES***** TO 4490
GRP 1 RES21886 TO 4490
GRP 1 RES***** TO 4490
GRP 1 RES21856 TO 4490
GRP 1 RES***** TO 4490
rfree: Error decoding variable 2 2 from:
group no
----------------------------------------------------------------------------------
Received on Thu Sep 06 2001 - 05:05:41 PDT
