Reverse power analysis to calculate optimal sample size after regressions and mixed effects models?

Hi All, I have conducted a pilot study with a small sample (50ppts), 2 groups - intervention (n=34) and control (n=16), pre-post-follow-up design. I've done linear multiple regressions (similar...

19 November 2020 8,578 4 View

In which program can I model non existing molecule and calculate the bond length and angle?

I am preparing the series of pyroxenes M1M2T2O6, changing the atom at T site. There are known pyroxenes with Li(Na)FeSi2O6, Ge can be as well at the T site. I would like to prepare Li(Na)FeSn2O6,...

10 August 2020 9,926 4 View

Calculation of excited states in MOPAC

11 May 2017 2,696 2 View

Who works with HFSS? The graph S 2.1 is not reproduced after the project is saved. Who knows what the problem is?

It was visible right after the calculations, but after saving it does not respond. When creating new reports, you simply show an empty field without a single hint of the graph

21 March 2017 7,353 1 View

Why did IRC do only one step?

I began running IRC calculations from the optimized TS. Before starting irc I did frequency calculation which confirm that my Ts is stationary point and the first frequency is negative. But IRC...

29 November 2016 9,063 6 View

error in running a model in Abaqus

Excessive rotation of nodes in node set ErrNodeExcessRotation-Step1

17 August 2021 0 0 View

error in modelling model in Abaqus

Excessive rotation of nodes in node set ErrNodeExcessRotation-Step1

17 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

MD MOE RMSD

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

07 August 2021 0 0 View

MGL tools

20 June 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

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

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

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

flexibility of polymers chain

effect of double bond on the flexibility of polymers

07 April 2021 0 0 View