VMD-L Mailing List
From: Smith, Harper E. (smith.12510_at_buckeyemail.osu.edu)
Date: Mon May 17 2021 - 14:57:28 CDT
- Next message: John Stone: "VMD and NAMD survey invitations coming to your inbox..."
- Previous message: Pawel Kedzierski: "Re: Angles generated by AutoPSF?"
- In reply to: Pawel Kedzierski: "Re: Angles generated by AutoPSF?"
- Messages sorted by: [ date ] [ thread ] [ subject ] [ author ] [ attachment ]
Hi Josh and Paweł,
You are absolutely right -- I had defined a bond that already existed. Removing that bond fixes the issue. Thank you!
Best,
Harper Smith
________________________________
From: pawel.kedzierski_at_pwr.edu.pl <pawel.kedzierski_at_pwr.edu.pl> on behalf of Pawel Kedzierski <pawel.kedzierski_at_pwr.edu.pl>
Sent: Monday, May 17, 2021 3:50 PM
To: Smith, Harper E. <smith.12510_at_buckeyemail.osu.edu>; vmd-l_at_ks.uiuc.edu <vmd-l_at_ks.uiuc.edu>
Subject: Re: vmd-l: Angles generated by AutoPSF?
Dear Harper,
W dniu 17.05.2021 o 19:15, Smith, Harper E. pisze:
Hi all,
How are angles decided by AutoPSF? I tried to make a patch for my residue, but when I apply it in AutoPSF, I have several strange angles listed in the .psf file (like 13 16 13). These should not exist, right?
I would suggest checking if you do not apply the same patch twice, or whether the patch does not duplicate the same bond.
With regards,
Paweł
Best,
Harper Smith
- Next message: John Stone: "VMD and NAMD survey invitations coming to your inbox..."
- Previous message: Pawel Kedzierski: "Re: Angles generated by AutoPSF?"
- In reply to: Pawel Kedzierski: "Re: Angles generated by AutoPSF?"
- Messages sorted by: [ date ] [ thread ] [ subject ] [ author ] [ attachment ]
