Geometry optimization algorithms?

More Rupanjali Sharma's questions See All

Could someone suggest a software which deals with chemical synthesis ?

The structure I am dealing with is very complex.

09 October 2013 5,247 4 View

MD MOE RMSD

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

07 August 2021 0 0 View

MD MOE RMSD

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

07 August 2021 0 0 View

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.

16 June 2021 0 0 View

fatal error

16 June 2021 0 0 View

fatal error

16 June 2021 0 0 View

fatal error

16 June 2021 0 0 View

flexibility of polymers chain

effect of double bond on the flexibility of polymers

07 April 2021 0 0 View

Formulation of polymer color flakes

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

17 March 2021 0 0 View

What kind of fluid could I use for a pitfall trap that also does not invalidate molecular testing?

Hi, I want to start testing pitfall trap to obtain ants samples, but I need to conduct molecular analysis on those insects. So, what kind of fluid can I use? Ethanol expires too early and I need...

03 March 2021 5,978 5 View

What's the best way to measure growth rates in House sparrow chicks from day 2 to day 10?

What's the best way to measure growth rates in House sparrow chicks from day 2 to day 10? Since, the growth curve from day 2 to 10 won't be like the "Logistic curve" it might not follow logistic...

03 March 2021 1,401 3 View

Diego Cortés-Arriagada

For DFT calculations, I reccomend the Broyden-Fletcher-Gooddard-Shanno (BFGS) as implemented in ORCA program (or any other related types Broyden), BFGS is a Quasi-Newton second-derivative line search method with high efficiency, . In semiempirical calculations, the EF method is the best, as implemented in MOPAC. However in molecular dynamic calculations I do not know about the application of these ones.

Yatindra Yadav

further You can go with SOME software for optimizing your query molecule if you want to know more details regarding same pls do mail me on [email protected]