about MEOH template

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Huan Xi
Posts: 10
Joined: Wed Aug 28, 2019 7:00 pm

about MEOH template

Post by Huan Xi » Tue Mar 31, 2020 8:17 pm

Hello,

I want to run neat methanol liquid, I write a xml file about force parameters of methanol. But I meet a error--"ValueError: No template found for residue 1 (MEOH). The set of atoms matches MEOH, but the bonds are different. Perhaps the chain is missing a terminal group?"

I can't understand the error, I think the methanol molecule haven't terminal group. Is there something wrong with my xml file? the xml file and the structure of methanol are attached.


Thanks!

huanxi.
Attachments
methanol.txt
pdb file
(121.76 KiB) Downloaded 2 times
mpid_meoh.xml
(3.44 KiB) Downloaded 2 times

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Peter Eastman
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Joined: Thu Aug 09, 2007 1:25 pm

Re: about MEOH template

Post by Peter Eastman » Wed Apr 01, 2020 9:19 am

Take a look at https://github.com/openmm/openmm/wiki/F ... s#template. Most likely you'll find the answer in there. If not, let me know and we can investigate further.

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Huan Xi
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Joined: Wed Aug 28, 2019 7:00 pm

Re: about MEOH template

Post by Huan Xi » Thu Apr 02, 2020 6:58 am

Thanks! I revise the pdb file and the problem is sorted.

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