[AMBER] Restraint file for amber20 with pmemd.cuda implementation

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From: Prithviraj Nandigrami <prithviraj.nandigrami.einsteinmed.edu>
Date: Mon, 24 Jan 2022 21:31:04 +0000

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 - 14:00:02 PST