about MEOH template

[Huan Xi]

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.

[Peter Eastman]

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.

[Huan Xi]

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