Dear Amber Users,
I would like to know how Amber program deals with LINMIN
problems because I had a message during the minimization
procedure:
&cntrl
ntr = 1, ntb = 2,
ntc = 2, ntf = 2,
ntp = 1, cut = 12.0,
igb = 0, imin = 1,
maxcyc = 3000,
ncyc = 1000, ntmin = 1,
dx0 = 0.1, dxm = 0.5, drms = 0.0001,
&end
Hold the DNA fixed
200.0
RES 1 20
END
END
NSTEP ENERGY RMS GMAX
NAME NUMBER
1000 -3.9389E+04 1.5778E+01 4.9878E+01
O 966
BOND = 21.7094 ANGLE = 271.1805 DIHED
= 371.0223
VDWAALS = 3611.3175 EEL = -43662.7060 HBOND
= 0.0000
1-4 VDW = 215.3127 1-4 EEL = -323.9397
RESTRAINT = 106.8195
EAMBER = -39496.1033
.... RESTARTED DUE TO LINMIN FAILURE ...
.... RESTARTED DUE TO LINMIN FAILURE ...
NSTEP ENERGY RMS GMAX
NAME NUMBER
1050 -3.9389E+04 1.5778E+01 4.9878E+01
O 966
BOND = 21.7094 ANGLE = 271.1805 DIHED
= 371.0223
VDWAALS = 3611.3172 EEL = -43662.7047 HBOND
= 0.0000
1-4 VDW = 215.3127 1-4 EEL = -323.9397
RESTRAINT = 106.8196
EAMBER = -39496.1023
.... RESTARTED DUE TO LINMIN FAILURE ...
FINAL RESULTS
NSTEP ENERGY RMS GMAX
NAME NUMBER
1114 -3.9389E+04 1.5778E+01 4.9878E+01
O 966
BOND = 21.7094 ANGLE = 271.1805 DIHED
= 371.0223
VDWAALS = 3611.3164 EEL = -43662.7028 HBOND
= 0.0000
1-4 VDW = 215.3127 1-4 EEL = -323.9396
RESTRAINT = 106.8196
EAMBER = -39496.1012
***** REPEATED LINMIN FAILURE *****
=====
Andrei Leitão
Doutorando em Química Medicinal
Graduante Student in Medicinal Chemistry
NEQUIM - Núcleo de Estudos em Química Medicinal - Brasil
UFMG - Universidade Federal de Minas Gerais
NEQUIM - Medicinal Chemistry Group - Brazil
UFMG - Federal University of Minas Gerais
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Received on Thu Nov 14 2002 - 10:10:21 PST
