Dear amber users,
I have two question about restraints in amber.
1.
The usual restraint setting I understand is, for example,
restraining residues 1-100 to the reference coordinates specified by -ref
ntr=1,
restraint_wt=5.0,
restraintmask=':1-100',
Can we use restraints with different harmonic bond constants?
For example, how can we set two types of restraints:
one for residues 1-10 with k=2.0 and the other for residues 20-30 with k=10.0?
If possible, could you explain how to write such an input file?
2.
Another question is that are there any ways to restrain the center of mass
to the reference coordinates (to -ref coordinates) by using restraintmask?
If so, could you explain how to write such an input file?
Thank you in advance.
Hironori Kokubo
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Received on Thu Oct 18 2012 - 02:30:03 PDT
