[AMBER] where to check output restraint-wt (ntr=1) decleared with restraintmask

From: xueqin pang <pangxueqintea.yahoo.com.cn>
Date: Thu, 25 Nov 2010 22:52:18 +0800 (CST)

Hello everyone,

      I am using Amber11 to do MD simulation. In order to restraint heavy atoms only I set the restraint with "  restraint_wt  = 10.0,  restraintmask = "(:1-206 | :359-607) & !.H=" " instead of GROUP.
      So where to check the   restraint_wt  in the output. I get only following related information in the output. So how can we can the restraint_wt or it is simply because I have not restraint the molecular at all?

   5.  REFERENCE ATOM COORDINATES
      Mask (:1-206 | :359-607) & !.H=; matches  1865 atoms
     EAMBER (non-restraint)  =   -122185.0850

     As for the GROUP restraint, amber will give an output as follow:
     
    ----- READING GROUP     1; TITLE:
 Hold the protein fixed                                                     
     GROUP    1 HAS HARMONIC CONSTRAINTS    10.00000
 GRP    1 RES    1 TO   200
      Number of atoms in this group  =  3253
    ----- END OF GROUP READ -----

Thanks very much with your kind help

Best wishes

Xueqin







      
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Received on Thu Nov 25 2010 - 07:00:04 PST
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