Hello,
The GROUP specification use M, S, B, E, 3 to define the tree name.
So M represent main chain, what's the others meaning? S - side
chain?
Thank you for your help.
xin
backy_at_ibms.sinica.edu.tw wrote:
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
--On Thursday, November 01, 2001, 1:36 PM +0100 "Uwe Richter"
<uwe_at_fmp-berlin.de> wrote:
Received on Thu Nov 01 2001 - 14:48:29 PST
