G-Helix and number of residues in a helix ?

02 March 2017 1,856 1 View

How do I calculate the angle between two vectors in 3D space using atan2?

I have two vectors in 3D space and I want the angle to be in -pi,pi. Hence intend to use atan2 in place of acos function. It will be a great help, if some body can guide me.

01 February 2017 3,830 3 View

Can someone please help with Clustering 2D dataset?

I have a matrix consisting of 10000 rows and 2 columns. I wanted to cluster my dataset into k number of clusters. I am aware of the K-mean available in MATLAB, but its clustering is based on first...

04 May 2014 660 4 View

Can anyone help with small molecules and their superposition?

I have two small molecules and want to superpose them on each other. Can somebody suggest me some command line program (Linux)?

03 April 2014 2,407 10 View

How can I find the rise per residue in a protein?

Can any body help me with finding the rise per residue in a given protein. I know about one such software HELANAL-Plus. Any other software name and relevant information will be a great help.

03 April 2014 1,980 2 View

Can someone help me with my simulation of Fe2+ ions and protein?

Hi all, I have to run a simulation using GROMACS, which has Fe2+ ions. In GROMACS, the C12 and C6 values for Fe are not defined. Can anybody help me in this regard? Any article or relevant data...

02 March 2014 6,453 10 View

Is there any software available to identify the central strands and end strands of a beta sheet?

Is there any software available to identify the central strands and end strands of a beta sheet or to identify the parallel and anti-parallel beta sheets?

07 August 2013 8,128 2 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

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

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

Is There Any Feasible Method To Test Fluorescent Compounds Other Than Fluorescence Spectrometers ??

Is There Any Feasible Method To Test The Efficiency Of Fluorescent Compounds Other Than UV Spectrometers ? Suggestions Would Be Appreciated !

02 March 2021 5,785 3 View

Why Austenite grains in steel show much more twinning than ferrite grains?

It is oftentimes said to be a distinctive metallographic trait that differentiates a fully austenitic and a fully felly ferritic steel without etching that might distinguish between two. Why...

02 March 2021 728 2 View