What is a good basis set for organosulfur compounds, including disulfides?

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How best to calculate vibrational frequencies of a protein?

Is there a convenient program available?

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MD MOE RMSD

How to calculate the RMSD values for a MD simulation using MOE?

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MD MOE RMSD

How to calculate the RMSD values for a MD simulation using MOE?

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fatal error

When I tried to energy minimization my system, I got fatal error as below. Fatal error: Atomtype opls_116 not found Although I've already added this line: ; include water #include "oplsaa.ff/spc.itp" to [molecultype] directive in my topology.

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fatal error

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fatal error

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fatal error

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what is the simplest definition of ion exchange capacity

What this unit identifies for the ion exchange capacity ca. 0.92 meq. g-1. I am a newcomer in the membrane area. I just started. I highly appreciate your help

08 May 2021 0 0 View

what is the simplest definition of ion exchange capacity

What this unit identifies for the ion exchange capacity ca. 0.92 meq. g-1. I am a newcomer in the membrane area. I just started. I highly appreciate your help

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flexibility of polymers chain

effect of double bond on the flexibility of polymers

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Formulation of polymer color flakes

I am writing to request some information for making polymer color flakes. I would appreciate the help.

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Lihong Tang

hi, Mary, I have recently done a study on the calculation of the adsorption of organic sulfur, such as carbonyl sulfide. The basis set is B3LYP/6-311+G, and the results are good. However, the EST reviewers have suggested using MP2 (FC) (CPCM) /6-31+G (d). hope it can bring you some help.