*Hey,
I am running energy minimization for my system which has about 73000
atoms.
When I am running the minimization for 100 steps the run completes
successfully
and out file looks like :
* NSTEP ENERGY RMS GMAX NAME NUMBER
1 1.4558E+15 2.3809E+14 5.5356E+16 C5 5835
BOND = 40047.4549 ANGLE = 10141.4764 DIHED =
76221.5972
VDWAALS = ************* EEL = -60118.5281 HBOND =
0.0000
1-4 VDW = -34.0547 1-4 EEL = 117801.0429 RESTRAINT =
0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
50 2.3583E+05 1.2760E+01 8.2187E+01 H1 71988
BOND = 8802.3719 ANGLE = 21825.8477 DIHED =
80315.6734
VDWAALS = 78916.6197 EEL = -72724.4312 HBOND =
0.0000
1-4 VDW = 2354.3939 1-4 EEL = 116338.6029 RESTRAINT =
0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
100 -8.5191E+03 3.0206E+05 8.7596E+07 O65 63415
BOND = 5961.6961 ANGLE = 14103.1166 DIHED =
80913.8411
VDWAALS = -23699.9865 EEL = -199399.8959 HBOND =
0.0000
1-4 VDW = 2609.4867 1-4 EEL = 110992.6021 RESTRAINT =
0.0000*
But when I am running 500 steps the run halts after steepest descent and
out file
is given below:*
NSTEP ENERGY RMS GMAX NAME NUMBER
50 2.3583E+05 1.2760E+01 8.2187E+01 H1 71988
BOND = 8802.3719 ANGLE = 21825.8477 DIHED =
80315.6734
VDWAALS = 78916.6197 EEL = -72724.4312 HBOND =
0.0000
1-4 VDW = 2354.3939 1-4 EEL = 116338.6029 RESTRAINT =
0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
100 1.2487E+05 3.2003E+02 8.7537E+04 O 75650
BOND = 2470.7927 ANGLE = 10545.2590 DIHED =
78730.8251
VDWAALS = 8884.1451 EEL = -91339.0075 HBOND =
0.0000
1-4 VDW = 1959.1686 1-4 EEL = 113621.9506 RESTRAINT =
0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
150 -1.1183E+08 3.0136E+11 8.2418E+13 O 75650
BOND = 2469.8463 ANGLE = 10545.1527 DIHED =
78730.8067
VDWAALS = 8883.7540 EEL = ************* HBOND =
0.0000
1-4 VDW = 1959.1648 1-4 EEL = 113621.8986 RESTRAINT =
0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
200 -3.3519E+07 2.7219E+10 7.4442E+12 H66 55486
BOND = 2469.8462 ANGLE = 10545.1527 DIHED =
78730.8067
VDWAALS = 8883.7540 EEL = ************* HBOND =
0.0000
1-4 VDW = 1959.1648 1-4 EEL = 113621.8986 RESTRAINT =
0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
250 -7.0670E+07 1.2051E+11 3.2958E+13 H66 55486
BOND = 2469.8462 ANGLE = 10545.1527 DIHED =
78730.8067
VDWAALS = 8883.7540 EEL = ************* HBOND =
0.0000
1-4 VDW = 1959.1648 1-4 EEL = 113621.8986 RESTRAINT =
0.0000
... RESTARTED DUE TO LINMIN FAILURE ...
*
Someone please help me out in solving the problem.*
Thanks
Vipul Garg
Final year student
Dept. of Biotechnology
IIT Madras, Chennai-600036
INDIA
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Received on Wed Feb 08 2012 - 02:30:03 PST
