How to set up QM/MM Calculations?

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GROMACS Protein Error?

I'm getting following error while pdb2gmx: Residue 2 named LYS of a molecule in the input file was mapped to an entry in the topology database, but the atom CG used in that entry is not found in...

09 October 2019 7,089 2 View

Amber MD error?

I'm getting following error in Amber: > loadoff drug.lib Could not open file drug.lib: not found Could not open database: drug.lib Please help!!

06 July 2019 8,794 2 View

AMBER Antechamber Error?

I'm getting following error while executing following command: antechamber -i drug.pdb -fi pdb -o drug_bcc.prep -fo prepi -c bcc -s 2 Error: cannot run "/home/anwesh/softwares/amber14/bin/sqm -O...

06 July 2019 2,904 2 View

Analysis and Phylogenetic tree for a fasta file?

I have a *.fasta file through nanopore sequencing (Min Ion) of approx ~250MB. I'm having problem in its analysis via MEGA Software due to large file size. I need to select a particular bacterial...

05 June 2019 5,160 6 View

Molecular Dynamics Simulation of MetalContaining Ligands?

I'm currently working on metallic ligands (transition metals/complexes as ligands). For their MD Simulation, how to generate topology for ligand, kindly help?

04 May 2019 5,849 1 View

How to set up QM/MM calculations in Gaussian for Drug-DNA complex?

I have completed molecular dynamics simulation of some drug-DNA complexes, now I need to perform QM/MM calculations on the system. Please tell me as to how to set up a QM/MM calculation in...

09 October 2018 2,699 3 View

Regarding Data Mining Softwares?

Is there any software which could mine data from downloaded research articles (pdf format) as per one's requirement?

09 October 2018 4,057 5 View

Regarding MMPBSA Calculations?

Is there any methodology to increase the no of cores (for faster computations) being used in the command line for mmpbsa claculations: g_mmpbsa -f md_0_1.xtc -s md_0_1.tpr -n index.ndx -i...

06 July 2018 492 5 View

Regarding MD via AMBER?

I am performing MD simulation for drug-DNA complex using GROMACS via AMBER force field. At following step, the program shows an error: gmx genion -s ions.tpr -o solvated.pdb -p topol.top -pname NA...

04 May 2018 5,543 2 View

Regarding MD Simulation analysis?

Can someone let me know about what is and how to perform, Umbrella Sampling in Molecular Dynamics Simulations, performed via GROMACS?

04 May 2018 6,964 5 View

Are there instances where molecules with larger molecular weights exhibit greater mobility than those with smaller molecular weights?

Hi, I know that low molecular weight (MW) molecules generally tend to have higher mobility, while high molecular weight molecules tend to have lower mobility. However, in my experimental...

06 August 2024 1,495 2 View

For an in-vitro drug release study, what molecular weight cut-off (MWCO) dialysis bag is required for a 117 kDa protein?

kindly reply me. Thanking you in advance.

05 August 2024 7,727 4 View

How to start a Molecular Dynamics Simulation?

Is it possible to conduct a molecular dynamics simulation to see the effects of a specific carbohydrate on the structure of lipids (e.g., micelle structure)? I am a beginner in this field and plan...

03 August 2024 3,371 3 View

Which will be the best software for the Hydration shell analysis with molecular dynamics?

I am using a windows system, what software I should use for hydration shell analysis with molecular dynamics?

02 August 2024 3,143 4 View

Can anyone provide me with molecular docking softwares/ websites?

Molecular docking software/ websites?

02 August 2024 8,704 7 View

Can we patent a process flow diagram developed using a process simulator but no actual cases is carried out?

Can we patent a process flow diagram developed using a process simulator but no actual cases is carried out? For example consider a process for certain product manufacture where a new process flow...

31 July 2024 781 1 View

CAD File of human's & rat's respiratory airways ?

Dear all, I am working on particle deposition in human's & rat's respiratory airways using CFD and I am looking for the 3D CAD file for my simulations (STEP or IGES format). If somone has such...

29 July 2024 1,092 2 View

How to restart MD without using checkpint file in GROMACS?

Dear All Gromacs User I would like to restart MD without using checkpint .cpt files? I heard there is a way for acheiveing this. Any input and sugegstions are most welcome. Thanking You Budheswar

29 July 2024 3,084 8 View

AutoGrid and Autodock 4.2.6 window opens for 1 second then closes and there is no output files?

Good day, I am a student trying to work on Autodock for a project regarding Ligand-DNA interaction so i am quite new to molecular docking. i have followed tutorials and did all the steps...

28 July 2024 2,136 4 View

How to prepare a molecule for molecular dynamics calculations?

If I want to calculate molecular dynamics (Gromacs), do I first need to optimize the geometry of the molecule? For example, I first draw the molecule in Avogadro, and then what? I guess I can't...

28 July 2024 673 3 View

Turbasu Sengupta

Tutorial for Gaussian package is available here: http://gaussian.com/oniom_technote/

http://gaussian.com/oniom/

Mohammad Tarek

Here is a NAMD tutorial

www.ks.uiuc.edu/Research/qmmm/Tutorial/Tutorial.pdf

An Amber one

ambermd.org/tutorials/advanced/tutorial2/index.htm

GROMACS

www.grs-sim.de/cms/upload/Carloni/Tutorials/FMCP/QMMM_Tutorial_grsjuc.pdf

Uttam Pal

You may try this TAO toolkit: http://chem.wayne.edu/schlegel/Software/oniomtoolTAO/TAOtutorial.html

Keshav Singh

try the link below. It has tutorial for everything in Gaussian 09

http://blogs.cimav.edu.mx/daniel.glossman/data/files/Libros/Exploring%20Chemistry%20With%20Electronic%20Structure%20Methods.pdf