Greetings everyone!
I am currently performing umbrella sampling simulation using AMBER20, and I
need to define a pseudodihedral angle connecting centre of masses of four
atom groups in the DISANG file.
Could anyone kindly share a sample DISANG file or example input that
demonstrates how to define such a pseudodihedral angle?
For reference, I’ve included a standard DISANG file format for a dihedral
restraint between four atoms:
Harmonic restraints for 60 deg
&rst
iat=9,15,17,19,
r1=-120.0, r2=60.0, r3=60.0, r4=240.0,
rk2=200.0, rk3=200.0,
/
I’m specifically looking for an example where atom groups are used instead
of individual atoms.
Any guidance, suggestions, or example files would be greatly appreciated.
Thank you!
Gourav Das
Research Scholar
IIT Kharagpur
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Received on Fri Aug 08 2025 - 02:30:02 PDT
