Author Topic: How to define atom types and add them properly  (Read 514 times)

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Offline Metwally

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How to define atom types and add them properly
« on: May 10, 2020, 06:14 »
Hello,
I am a new user to QUANTUMATK and i am trying to build new monomers that are not exist in the monomer database. i could draw the monomers but i face a problem on defining the atomtypes using OPLS forcefield and also to tag them properly in the molecule.
Anyone could help where i can find the atomtypes and how can implement them?
Thanks.

Offline mlee

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Re: How to define atom types and add them properly
« Reply #1 on: May 11, 2020, 10:12 »
Upcoming version will include an automatic definition for the atom-type in OPLS-AA force field. Current version needs to define the atom-type as a tag manually.
I attach the document for how to set the monomer tag with OPLS force field. You can also see to create a new database.

Offline Metwally

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Re: How to define atom types and add them properly
« Reply #2 on: May 20, 2020, 08:39 »
Dear mlee,
Thank you very much for the guide you have provided. that really helped me to construct the required configuration and assign atom types properly.
I highly appreciate your feedback.