Re: AMBER: the restraint MD fail with amber8,but success with amber7

From: Shulin Zhuang <shulin.zhuang.gmail.com>
Date: Fri, 13 May 2005 19:21:28 +0800

Dear ,

Sorry to forget present the partial output information of the
constraint MD with amber7:

  3. ATOMIC COORDINATES AND VELOCITIES
--------------------------------------------------------------------------------

                                                                                
 begin time read from input coords = 0.000 ps



           Begin reading energy term weight changes/NMR restraints
 WEIGHT CHANGES:
 TEMP0 0 2500 0.000000 50.000000 0 0
 TEMP0 2500 5000 50.000000 100.000000 0 0
 TEMP0 7500 10000 150.000000 200.000000 0 0
 TEMP0 10000 15000 200.000000 300.000000 0 0
 TEMP0 15000 25000 300.000000 300.000000 0 0

 RESTRAINTS:
  No valid redirection requests found
                          ** No restraint defined **

                  Done reading weight changes/NMR restraints


 Number of triangulated 3-point waters found: 6022

     Sum of charges from parm topology file = -0.00004039
     Forcing neutrality...



-- 
   Shulin Zhuang
Chemistry Department 
Zhejiang University PRC
shulin.zhuang.gmail.com
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Received on Fri May 13 2005 - 12:53:00 PDT
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