&rst
iat=-1,-1,-1,-1,
r1=0, r2=90, r3=90, r4=180,
rk2 = 1000., rk3 = 1000.,
IGR1(1)=747,IGR1(2)=746,IGR1(3)=744,IGR1(4)=750,IGR1(5)=753,IGR1(6)=754,
IGR1(7)=749,IGR1(8)=745,IGR1(9)=743,IGR1(10)=740,IGR1(11)=741,
IGR2(1)=735,IGR2(2)=755,IGR2(3)=757,IGR2(4)=738,IGR2(5)=737,
IGR3(1)=768,IGR3(2)=788,IGR3(3)=790,IGR3(4)=771,IGR3(5)=770,
IGR4(1)=773,IGR4(2)=774,IGR4(3)=776,IGR4(4)=787,IGR4(5)=777,IGR4(6)=778,
IGR4(7)=786,IGR4(8)=779,IGR4(9)=780,IGR4(10)=782,IGR4(11)=783,IGR4(12)=276,
IGR4(13)=279,IGR4(14)=281,IGR4(15)=275,IGR4(16)=280,IGR4(17)=273,IGR4(18)=271,
IGR4(19)=270,
&end
On Fri, Aug 8, 2025, 5:27 AM Gourav Das via AMBER <amber.ambermd.org> wrote:
> 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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> http://lists.ambermd.org/mailman/listinfo/amber
>
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Received on Fri Aug 08 2025 - 03:00:03 PDT
