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Doubts with bonds_type

See original GitHub issue

Hi Andrew. I’ve been looking at scripts (sh) but I’m not very good with this programming language, I didn’t understand it very well. I’m in doubt about the bonds_type property of the GPSettings class, in genpoly. I know that genpoly_lt does not check the bond and atom type, but moltemplate.sh does. I’m trying to use types present in force field, like “084_084” from oplsaa, but moltemplate says the type doesn’t have the necessary parameters. Where can I learn more about the valid types of bonds_type and bonds_atoms?

Issue Analytics

State:
Created 2 years ago
Comments:14 (13 by maintainers)

Top GitHub Comments

1reaction

jewettaijcommented, Jun 30, 2022

I am sorry to hear that. I’ve been living with some sick family members too. This kind of problem can consume you. Take care. I’ll be here to look at this issue whenever you are ready.

Perfect! Genpoly is working exactly as expected. Thank you so much.

I’m relieved. Thanks for getting back to me, Reginaldo. Good health for you and your family!

Andrew

1reaction

ProfLeaocommented, Jun 26, 2022

I am sorry to hear that. I’ve been living with some sick family members too. This kind of problem can consume you. Take care. I’ll be here to look at this issue whenever you are ready.

Perfect! Genpoly is working exactly as expected. Thank you so much.