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#656 12/05/03 06:51 PM
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Mick Offline OP
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Does anybody know what mean the value of the force in CONS HARM ?
For instance, with a force of 24 kcal/mol/A**2, what will become my protein ?
And with 100 kcal/mol/A**2 ?

Thanks a lot,
Mickael

Mick #657 12/08/03 12:14 PM
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See cons.doc.

Let (xr,yr,zr) be the position of an atom when the command
CONS HARM FORCE 24.0
is given.
The constraint energy for this atom when it later is at another position (x,y,z) is:
EC=24.0 * ( (x-xr)**2 + (y-yr)**2 + (z-zr)**2 )
and the force will be the negative gradient of this expression.
I do not know what this will do to your protein, but it will take a strong force to move this atom more than an Angstrom or so from the reference position (xr,yr,zr), and with force constant 100 the atom will be even more firmly attached.


Lennart Nilsson
Karolinska Institutet
Stockholm, Sweden

Moderated by  BRBrooks, lennart, rmv 

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