Dear Amber community,
I am struggling with applying distance restraints to my system
I have dist.dat file similar to:
&rst iat =-1,-1, igr1 = 15, igr2 = 59,
r1 = 0, r2 = 95, r3 = 95, r4 = 105, rk2 = 0.001, rk3 =3,
r1a = 0, r2a = 95, r3a = 95, r4a = 105, rk2a = 0.001, rk3a =3
I think I am applying a distance restraint between atom 15 and 59, and as the atoms aproach a distance of 0 this has a corresponding force constant of 0.001, and as the atoms disperse to a distance of 105 this has a force constant of 3. This should mean at small distances there is little restraint allowing the atoms to get closer together, and at larger distances there is a larger restraint preventing the atoms from dispersing too much? Is someone please able to clarify that I have the right inputs in mt dist.dat file?
Thank you,
Juliette
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Received on Tue Jan 10 2023 - 01:00:03 PST
