MD Simulations in Turbomole..
Check these links:
https://compuphys.wordpress.com/2014/03/13/molecular-dynamics-simulations-with-turbomole/
http://glab.cchem.berkeley.edu/glab/turbomole/node23.html
http://www.turbomole-gmbh.com/manuals/version_6_4/Turbomole_Tutorial_6-4.pdf
(P. 44-45)
Hi, everyone. I am trying to perform the band structure calculations for the organic crystals using quantum espresso. The first step (SCF job) is resulted with normal termination. But, there is...
10 November 2017 3,258 3 View
Calculation in Gaussian 09 only. Some one please suggest. Thank You..
31 December 2016 2,075 9 View
Suppose , I have the crystal structures for any molecules, then how to obtained the minimum inter molecular distance from crystal structures ?
04 May 2016 1,264 4 View
basically about the theoretical approach for power conversion efficiency of the solar cells
04 May 2016 2,222 3 View
Can someone provide the input gaussian syntax for calculating Wiberg bond index.
03 April 2016 4,136 3 View
Condensed fuki function of inorganic molecules
01 February 2016 4,625 2 View
I have downloaded Gromacs software, but facing problem in installing. Please suggest me. Thank You.
01 February 2016 3,892 7 View
What are the basic steps for performing molecular dynamic simulation through cp2k in ubuntu ?
07 August 2015 1,392 1 View
particularly calculations, where GAUSSIAN 09 is being used.
07 August 2015 4,970 4 View
Actually in the MD simulation, extreme temp and pressure is needed. we are setting different temp and pressure for our calculation. Actually I didn't get that point, fixing temp and pressure for...
03 April 2015 915 2 View
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
kindly reply me. Thanking you in advance.
05 August 2024 7,727 4 View
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
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
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? For example consider a process for certain product manufacture where a new process flow...
31 July 2024 781 1 View
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
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
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
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