Installing gromacs on centos machine - please help

i want to install gromacs on Sentos 6.5 x86_64. Basic installation in the linux like ubuntu goes like this tar xfz gromacs-4.6.1.tar.gzcd gromacs-4.6.1mkdir buildcd buildcmake .....

06 July 2014 1,585 2 View

How can I measure RMSD change of a single amino acid residue in an entire protein?

I have carried out mutation on single amino acid residue in a native protein published in RCSB. Then, for achieving native structure of a mutated structure I carried out MD simulation. Now I have...

05 June 2014 9,092 6 View

Can we apply MM-PBSA to a Protein-Protein complex after docking?

I am working with Protein-Protein docking. After docking can i apply MM-PBSA (Molecular Mechanics- Poisson Boltzmann Surface Area) calculations to the complex so formed for estimating binding...

05 June 2014 3,451 1 View

How to analyse data after gromacs simulation of protein?

I am done with gromacs simulation of my protein, now the big question is how to analyse xvg file so generated. Please suggest any good resource for the same.

04 May 2014 2,266 10 View

Looking for collaboration on research proposal

Here i am looking for some technological support regarding my research. It's basically virtual screening of known medicinally active ligands on the one previously unknown binding site, subsequent...

04 May 2014 1,858 1 View

About publication of a software?

I developed a program and am thinking of publishing it, but the problem is my program is in command line mode, pretty simpler to operate but still not GUI. Can I publish it? I mean is GUI mode...

31 December 2013 8,884 6 View

Can anybody tell me how to install GROMACS on linux?

Step by step configuration required.

08 September 2013 6,426 11 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

MGL tools

20 June 2021 0 0 View

i have some problem with chtMultiRegionSimpleFoam

--> FOAM FATAL ERROR: Maximum number of iterations exceeded From function Foam::scalar Foam::species::thermo::T(Foam::scalar, Foam::scalar, Foam::scalar, Foam::scalar (Foam::species::thermo::*)(Foam::scalar, Foam::scalar) const, Foam::scalar (Foam::species::thermo::*)(Foam::scalar, Foam::scalar) const, Foam::scalar (Foam::species::thermo::*)(Foam::scalar) const) const [with Thermo = Foam::hConstThermo >; Type = Foam::sensibleEnthalpy; Foam::scalar = double; Foam::species::thermo = Foam::species::thermo >, Foam::sensibleEnthalpy>] in file /home/ubuntu/OpenFOAM/OpenFOAM-4.1/src/thermophysicalModels/specie/lnInclude/thermoI.H at line 66. FOAM aborting #0 Foam::error::printStack(Foam::Ostream&) at ??:? #1 Foam::error::abort() at ??:? #2 Foam::heRhoThermo >, Foam::sensibleEnthalpy> > > >::calculate() at ??:? #3 Foam::heRhoThermo >, Foam::sensibleEnthalpy> > > >::correct() at ??:? #4 ? at ??:? #5 __libc_start_main in "/lib/x86_64-linux-gnu/libc.so.6" #6 ? at ??:?

24 March 2021 0 0 View

How to compare two groups with only two measurements?

Hiiiii everyone! I have an enquiry on statistical analysis. I was looking for many forum and it's still cannot solve my problem. I want to compare means of two groups of data but only with two...

03 March 2021 8,796 3 View

Resistor definition in Piezoelectric bimorph with ANSYS workbench

Hello, good day! I am trying to simulate similar bimorph piezoelectric harvester with below commands. However, the output power doesn't change with resistor value. Please help to find the reason. ET,10,CIRCU94,0 !SET UP RESISTOR R,1,100000 !RESISTANCE VALUE TYPE,10 !SET ELEMENT TYPE E,1,2 !CREATE RESISTOR BETWEEN NODES 1 AND 2 Thanks in advance Regards,

02 March 2021 0 0 View

Arena simulation - how do i model the following model in ARENA (see description) (new to ARENA)?

Hello, I'm fairly new to ARENA and I have the following problem: I have two queues in which, in each queue, a different order type arrives (both having an arrival rate of exponential 10). Order...

02 March 2021 2,431 3 View

How to repeat an operation on an atom selection for multiple times in PyMol?

Hi, I am trying to construct a multi-layer fibril structure from a single layer in PyMol by translating the layer along the fibril axis. For now, I am able to use the Translate command in PyMol...

02 March 2021 4,569 4 View

How to calculate average trend in maximum annual NDVI from MODIS?

I am wanting to calculate the average trend in maximum annual NDVI in Iceland from 2010-2020 using MODIS MYD13Q1 V6. How would I do this? I have currently inserted the NDVI bands from the MODIS...

02 March 2021 752 2 View

Do you know any MR image dataset?

I would like to research on MR images (0.5T and 3T). Can you please suggest some websites that I can download dataset including both 0.5T and 3T MR images? Thank you.

02 March 2021 7,735 3 View