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.
about MEOH template
about MEOH template
- Attachments
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- methanol.txt
- pdb file
- (121.76 KiB) Downloaded 3 times
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- mpid_meoh.xml
- (3.44 KiB) Downloaded 2 times
- Peter Eastman
- Posts: 2593
- Joined: Thu Aug 09, 2007 1:25 pm
Re: about MEOH template
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.
Re: about MEOH template
Thanks! I revise the pdb file and the problem is sorted.