How to construct different filler shape in MD simulations?

Is there any way to construct different initial filler shapes like triangle, square, rectangle, pillar, and tube in any simulation software.

20 February 2021 1,750 1 View

How to perform Charge discharge in Pine instrument?

i want to do GCD study of specific material in a specific potential let discharge from 1.0V to 0.2V and again Charge it to 1.0V. How to perform this experiment using pine instrument?

03 January 2021 9,784 1 View

Relation between bond energy per atoms with the number of bonds?

In experimental, the bond energy per atom rises quadratically with the number of bonds then why in simulations this bond energy per atom rises linearly with the number of bonds per atoms?

21 September 2020 5,818 3 View

How to efficiently do the Comparative Genomics of 400 genomes of large size? I want to reduce this dataset to an exhaustive list. Any advice please?

I have to do the comparative genomics of the various genomes present on NCBI for Xanthomonas Oryzae species. I am having major issues in that. I don't have any programming experience, per se. I...

06 March 2020 1,027 3 View

How to calculate the specific capacity (C/g) from CV and GCD curves for the symmetrical battery type supercapacitor device?

Hii, I want to calculate the specific capacity (C/g) from CV and GCD curves for a symmetrical battery type supercapacitor device. So, can any one please help me in this regard. Thanks in advance.

10 September 2019 6,875 4 View

Please suggest any possible industrial applications of isotactic poly vinyl acetate and poly vinyl alcohol?

Though atactic polymers of PVAc and PVA are more versatile than isotactic polymers, but is there any end applications of such polymers ?

22 July 2018 3,579 4 View

Is it ok to use unpaired t test in my case?

I have the results from an experiment . The groups are 1. Saline 2. Treatment 3. Saline + X inhibitor 4. Treatment + X inhibitor In previous experiments, treatment had a remarkable effect....

01 April 2018 7,392 3 View

Which is the appropriate method for determining sample?

10 June 2017 9,558 6 View

How to calculate Akaike Information Criterion (AIC) for non-linear growth model

What are the criteria to select the best growth model ?? (Adjusted R2, AIC, or if any...) Whether AIC can be calculated for non-linear regression growth model

29 January 2017 944 3 View

What is the Direct Colorimetric Measurement of Ammonium and Nitrate in Potassium Chloride Extracts of Soils ?

17 July 2016 4,120 5 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

How climate change will influences human and animal behavioral change?

The role of climate change influencing the human behavior as well as economics interest

01 June 2021 0 0 View