[AMBER] sander bomb and maxpr question

From: Andrew Olson <muchemfu.yahoo.com>
Date: Wed, 17 Mar 2010 11:51:36 -0700 (PDT)

Hi,
I have looked over the archives to find a solution to this error

SANDER BOMB in subroutine nonbond_list
 Non bond list overflow!
 check MAXPR in locmem.f

So i found that you have to edit this portion of the locmem.f file so i did to this,
 

 if( numextra == 0 ) then
         maxpr_float = natom * (cutoffnb + skinnb)**3 / 30000000d0
      else ! need more nonbon storage with extra points
         maxpr_float = natom * (cutoffnb + skinnb)**3 / 2.50d0
      end if

      ! --- cap at maximum possible number of pairs:


However im now im getting this error

 * NB pairs 282 0 exceeds capacity ( 0)
     SIZE OF NONBOND LIST = 0
 SANDER BOMB in subroutine nonbond_list
 Non bond list overflow!
 check MAXPR in locmem.f


Im not sure how else to edit this. Im trying to do a structure nmr refinment of a 12 kda protein. Thanks for helping me resolve this.

Andrew



      
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Received on Wed Mar 17 2010 - 12:00:04 PDT
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