Hi,
Here is the complete input file I am trying to run:
Hi,
Sorry about my ommision.
Here is the input file:
simann with pos-restraint on receptor + dist restraint on ligand
&cntrl
ntwx = 100,
ntwe = 100, ntwr = 50, ntpr = 1000, ntxo = 1, ioutfm = 0,
imin = 0,
ntx = 1,
temp0 = 300,
tempi = 300,
ig = -1,
nstlim = 20000,
dt = 0.002,
ntb = 0,
nscm = 100,
ntc = 2, ntf = 2,
ntt = 2, vrand = 1000,
igb = 1, cut = 999.0,
nmropt = 1,
ntr = 1,
/
&wt type='END', /
DISANG=./restraints.in
________________________________
From: Rana Rehan Khalid <ray.binm.gmail.com>
Sent: Tuesday, January 25, 2022 10:12 AM
To: Prithviraj Nandigrami <prithviraj.nandigrami.einsteinmed.edu>
Subject: Fwd: [AMBER] Restraint file for amber20 with pmemd.cuda implementation
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From: David A Case <david.case.rutgers.edu<mailto:david.case.rutgers.edu>>
Date: Tue, Jan 25, 2022 at 9:06 AM
Subject: Re: [AMBER] Restraint file for amber20 with pmemd.cuda implementation
To: AMBER Mailing List <amber.ambermd.org<mailto:amber.ambermd.org>>
On Mon, Jan 24, 2022, Prithviraj Nandigrami wrote:
>Yes, I tried this input file with amber20 (using the executable pmemd.cuda on a graphics card) and got an error message. Specifically, I get the following in the output log file:
>
>5. REFERENCE ATOM COORDINATES
>
> default_name
> ----- READING GROUP 1; TITLE:
> DISANG=./restraints.in<https://nam04.safelinks.protection.outlook.com/?url=http%3A%2F%2Frestraints.in%2F&data=04%7C01%7Cprithviraj.nandigrami%40einsteinmed.edu%7C7e2a7af6f6824bd1705208d9e015230a%7C9c01f0fd65e040c089a82dfd51e62025%7C0%7C0%7C637787203658556243%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000&sdata=g09iGQTmDOuekWO%2FFTCzyjbMi%2BKaTjuM4JK33D86QKs%3D&reserved=0>
>
> rfree: End of file on unit 5
This error has nothing to do with the restraint block you posted. Can you
post the complete mdin file? The program thinks your "DISANG" card is the
title for a set of group restraints, which suggests that you have something
in the wrong place.
It's possible that an input file that worked in Amber12 might fail in
Amber20, but we need to get more information.
....dac
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Received on Tue Jan 25 2022 - 07:30:02 PST
