# [AMBER] Paramfit'ing forces

From: David Poole <thepoole.ucdavis.edu>
Date: Thu, 5 May 2016 17:53:53 -0700

So.. I've been working on this automated fitting thing for some time (call
me lazy in a way).. here is my output from trying to paramfit forces:

Sum of force difference magnitudes for initial parameters =
18757139865118963232857159260735439862475445751992853261728167527242611722626830228652788754375505853551368179361932693058071312728064.0000000000
kcal/mol-A
R^2 value for initial parameters = 0.000010
Calculated energy with initial parameters for structure 1 = 7724.216232
KCal/mol
Calculated forces with initial parameters atom 1, structure 1 = 14.6609
-0.5663 47.6259 kcal/mol-A

--------------------------GENETIC ALGORITHM MINIMISATION
---------------------------
Minimising function AMBER_FORCES using the GENETIC ALGORITHM
Running pure genetic algorithm with NO SIMPLEX REFINEMENT

-------------------------------------------------------------------------------------
GENERATIONS_TO_CONVERGE = 25 MAX_GENERATIONS = 5000 CONV_LIMIT =
1.00E+01
OPTIMIZATIONS = 500 PARENT_PERCENT = 0.10
SEARCH_SPACE = -1.00 MAX_GENERATIONS = 5000
------------------------------------ CONVERGENCE
------------------------------------
Gen 0: Best=
18757139865118963232857159260735439862475445751992853261728167527242611722626830228652788754375505853551368179361932693058071312728064.00000
Mean= 1.8757e+133 Elapsed= 0/3
Gen 1: Best=
18757139865118963232857159260735439862475445751992853261728167527242611722626830228652788754375505853551368179361932693058071312728064.00000
Mean= 1.8757e+133 Elapsed= 1/3
Gen 2: Best=
18757139865118963232857159260735439862475445751992853261728167527242611722626830228652788754375505853551368179361932693058071312728064.00000
Mean= 1.8757e+133 Elapsed= 2/3
Gen 3: Best=
18757139865118963232857159260735439862475445751992853261728167527242611722626830228652788754375505853551368179361932693058071312728064.00000
Mean= 1.8757e+133 Conv= 1/25
Gen 4: Best=
18757139865118963232857159260735439862475445751992853261728167527242611722626830228652788754375505853551368179361932693058071312728064.00000
Mean= 1.8757e+133 Conv= 2/25
Gen 5: Best=
18757139865118963232857159260735439862475445751992853261728167527242611722626830228652788754375505853551368179361932693058071312728064.00000
Mean= 1.8757e+133 Conv= 3/25
Gen 6: Best=
18757139865118963232857159260735439862475445751992853261728167527242611722626830228652788754375505853551368179361932693058071312728064.00000
Mean= 1.8757e+133 Conv= 4/25
Gen 7: Best=
18757139865118963232857159260735439862475445751992853261728167527242611722626830228652788754375505853551368179361932693058071312728064.00000
Mean= 1.8757e+133 Conv= 5/25

Those seem like really big big values.. and it doesn't work.

I am going to test tonight with a simple system etc. but anyone got an
idea?

-D
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Received on Thu May 05 2016 - 18:00:04 PDT
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