AMBER Archive (2005)

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

From: Shulin Zhuang (shulin.zhuang_at_gmail.com)
Date: Fri May 13 2005 - 06:21:28 CDT

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_at_gmail.com
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu