did you try this in Amber 20 and get an error? with a quick glance it seems
ok.
On Mon, Jan 24, 2022 at 4:31 PM Prithviraj Nandigrami <
prithviraj.nandigrami.einsteinmed.edu> wrote:
> Dear All,
>
> I am trying to setup an MD run with distance restraint between two atoms.
> My restraint file for amber12 looks as below:
>
> # LIG119.CA DUM120.D1
> &rst
> iat=1758,1774,
> ialtd=0,
> r1= 0, r2= 0.1, r3= 15, r4= 15.1,
> rk2=500.0, rk3=500.0 ,
> /
>
>
> How do I convert this restraint file to be compatible with amber20 using
> pmemd.cuda?
>
> Any help would be much appreciated.
>
> Thank you.
> P. N.
>
>
>
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Received on Mon Jan 24 2022 - 14:00:04 PST
