[gmx-users] Avoiding calculation on some degrees of freedom
gianluca.santarossa
gianluca.santarossa at unimib.it
Tue May 17 11:56:36 CEST 2005
>> For example, if atoms A and B are bonded, and some force
>> acts on A, I want to keep the A-B distance constant,
>>moving B
>> as much as A, and B not affecting force on A.
> Apart from constraints you mean?
Well, AFAIK contraints are not applied on angles or
dihedrals.
My idea was to 'simplify' a topology of a non-proteic
molecule
to move it in a subspace of the whole phase space, for
example
allowing only dihedrals to change, and see what happens.
So, there are some connections I want to take into account
without
calculation of forces from them.
Thanks
Gianluca
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