Hi all:
here is the protocol
__________________________________________________________
Minimization with cartesian restraints
&cntrl
imin=1, ntx=1, maxcyc=100, ntr=1, ntrx=1
ntpr=1, SCEE=1.2, idiel=0, cut=999.0,
&end
GROUP TITLE
10.0
FIND
* * M *
* * S *
* * B *
* * 3 *
* O * *
* O2 * *
* CB * *
SEARCH
RES 1 999
END
END
________________________________________________________________
and the strange result!!!!
_______________________________________________________________
NSTEP ENERGY RMS GMAX NAME NUMBER
98 2.6417E+03 2.9650E+01 1.4545E+03 CE1
2278
BOND = 1262.3575 ANGLE = 1894.1214 DIHED =
1334.1260
VDWAALS = -493.6668 EEL = -4230.8156 HBOND =
0.0000
1-4 VDW = 1075.6505 1-4 EEL = 1415.0900 CONSTRAINT =
384.8337
EAMBER = 2256.8630
NSTEP ENERGY RMS GMAX NAME
NUMBER
99 -4.3674E+04 5.9104E+04 3.6371E+06 CE1
2278
BOND = 1372.5273 ANGLE = 1933.3887 DIHED =
1338.0448
VDWAALS = -421.4376 EEL = -4233.8000 HBOND =
0.0000
1-4 VDW = 1074.8467 1-4 EEL = -45131.3069 CONSTRAINT =
394.0469
EAMBER = -44067.7369
______________________________________________________________________________
how should change the protocol?
thx.
backy
Received on Wed Oct 31 2001 - 01:52:10 PST
