Hi Thomas,
Thanks for sharing!
Yes, my version of Amber also eraser the chain ids but if I convert the prmtop to a pdb file (say using a made-up inpcrd file with all 0.0) it knows where to add the "TER" mark. I wonder which information in the file lead to that.
All the Best,
QZ
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发件人: Steinbrecher, Thomas <thomas.steinbrecher.roche.com>
发送时间: 2024年1月24日 1:23
收件人: Shao, Qianzhen <qianzhen.shao.vanderbilt.edu>; AMBER Mailing List <amber.ambermd.org>
主题: Re: [Sender Not Verified] [AMBER] Chain info in .prmtop file
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Hi Qianzhen,
time may have proven me wrong here, but in my days of Amber usage long past, this information was not recorded in the prmtop, Amber used to erase chain info and works on a 'list of residues' level only.
Kind Regards,
Thomas
On Wed, Jan 24, 2024 at 6:57 AM Shao, Qianzhen via AMBER <amber.ambermd.org<mailto:amber.ambermd.org>> wrote:
**Warning** The sender address ("Shao, Qianzhen via AMBER" ) can not be verified, sender email address could be spoofed. Please take care to proceed.
Dear Mailing List,
I'm writing a python parser for .prmtop file right now. I'm having a hard time finding how prmtop record the chain-association for each residue. (i.e.: whether 2 residues are from the same chain)
I will be grateful if anyone can share some insights.
Thanks in advance.
All the Best,
QZ
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Received on Wed Jan 24 2024 - 08:30:02 PST
