Dear Case: Thanks a lot for your advice. I already have a title in my min1.in .When I checked my min1.out ,I found a problem "VDWAALS = ************* "which puzzeld me ,I heve no idea about how to solve it ,Could you give me some suggestions? Thanks again! min1.out NSTEP ENERGY RMS GMAX NAME NUMBER 1 3.2108E+09 2.2598E+08 6.4791E+10 O 10504 BOND = 178.1270 ANGLE = 1374.4055 DIHED = 4704.5852 VDWAALS = ************* EEL = -275408.7183 HBOND = 0.0000 1-4 VDW = 2764.0387 1-4 EEL = 25049.6999 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 100 -2.7506E+05 1.0303E+00 1.9276E+01 Na+ 9246 BOND = 15343.3986 ANGLE = 1287.4683 DIHED = 4924.6865 VDWAALS = 20240.3823 EEL = -343109.5892 HBOND = 0.0000 1-4 VDW = 2125.6054 1-4 EEL = 24125.2836 RESTRAINT = 0.0000
在2009-09-30，case <case.biomaps.rutgers.edu> 写道：
On Wed, Sep 30, 2009, xuemeiwang1103 wrote:
> I'm going to perform a minimisation of my starting structure .The
> strange thing happened when I run it,there is no min1.rst file .I am
> sure the command I used is right
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Received on Wed Sep 30 2009 - 05:00:02 PDT
