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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Received on Sat Dec 26 2009 - 19:30:04 PST
