[AMBER] TI Job crashes at some lambda values during heating

From: sunita gupta <sunita.bio.gmail.com>
Date: Sat, 22 May 2010 17:50:52 +0530

Hello all,

I am doing TI using AMBER10. I successfully did the charge annihilation
step, but while doing vanderwal decoupling my job crashes at some lambda
values.
I have taken all those values which are given in the amber manual ie.
0.00922, 0.99078, 0.04794, 0.95206, 0.11505, 0.88495, 0.20634, 0.79366,
0.31608, 0.68392, 0.43738,
and 0.56262.
But while heating the system I am getting following error
vlimit exceeded for step 2; vmax = 562.6147.......for lambda value
0.31608 and 0.56262

But if I am changing those particular lambda values to 0.3 and 0.5....then I
am successfully able to heat the system without any error message.
Please guide me in this respect.
Also if I am changing the values of lambda how will I calculate the weight
for those values.


Thanks 

-- 
SUNITA GUPTA
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Received on Sat May 22 2010 - 05:30:03 PDT
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