AMBER Archive (2009)

Subject: [AMBER] heating system in NEB

From: balaji nagarajan (balaji_sethu_at_hotmail.com)
Date: Sat Dec 26 2009 - 05:29:35 CST

Dear Amber !

I am doing The Nudged Elastic Band Approach to Finding the Lowest
Energy

Pathway Between two States for the DNA being in two different energy states ,
i saw the tutorial which have been done for the alanine dipeptide

I have generated the 50 images . I tried heating the system
I have the input file as follows
-------------------------------------

heating the system
 &cntrl
  imin = 0, irest = 0,
  ntc=1, ntf=1,
  ntpr=50, ntwx=5,
  ntb = 0, cut = 12.0, rgbmax=12.0,
  igb = 1, saltcon=0.2,
  nstlim = 40000, nscm=0,
  dt = 0.00001,
  ntt = 3, gamma_ln=100.0,
  tempi=0, temp0=300,
  ineb = 1,skmin =0.1,skmax = 10,
  nmropt=1
 /
 &wt type='TEMP0', istep1=0,istep2=35000,
   value1=0.0, value2=300.0
 /
 &wt type='END'
 /
-------------------------------
when i gave the sander.PIMD run i got error as
Error in diagonalization routine dgeev
 Error in diagonalization routine dgeev
 Error in diagonalization routine dgeev
 Error in diagonalization routine dgeev
 Error in diagonalization routine dgeev
 Error in diagonalization routine dgeev
 Error in diagonalization routine dgeev
 Error in diagonalization routine dgeev
 Error in diagonalization routine dgeev
 Error in diagonalization routine dgeev
 Error in diagonalization routine dgeev
 Error in diagonalization routine dgeev
---------------------------------------------------

how to solve this any thing have to be changed in the input

regards
balaji
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