AMBER Archive (2009)

Subject: [AMBER] difference between two inputs

From: Jio M (jiomm_at_yahoo.com)
Date: Thu Nov 26 2009 - 00:32:12 CST

Dear Amber Users;

What is difference between these two inputs

 &cntrl

  imin   = 1,maxcyc = 2000,ncyc   = 1000,

  ntb    = 1,ntr    = 1,

  cut    = 10.0

 /

Hold solute fixed

500.0

RES 1 100

END

END

^^^^^^^^^^^^^^^^^^^^^^^^^********************^^^^^^^^^^^^^^^^^^^^******************

and this

 &cntrl

  imin=1,maxcyc=1000,ncyc=500,

  cut=10.0,ntb=1,

  ntr=1, restraintmask=':1-100',

  restraint_wt=500.0

 /

these two are same or different?

 restraint mask I saw in case of ligand -macromolecule complex as there in tutorial  of MM_PBSA.

please suggest

thanks and regards;

JIomm

      
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