Can anyone please mention about, how to run molecular dynamics simulation in Turbomole software ?

Smruti Sahoo @Smruti_Sahoo7

02 February 2016 1 10K Report

MD Simulations in Turbomole..

Serhii Vakal

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)

Badges
Science topic

More Smruti Sahoo's questions See All

How to do band structure calculations for organic crystals using Quantum Espresso ?

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 3,086 3 View

What should be better suitable functional/basis sets for optical properties calculation of the compounds with zinc atoms or any transition metals ?

Calculation in Gaussian 09 only. Some one please suggest. Thank You..

31 December 2016 1,949 9 View

How to determine the short-circuit current, fill factor and efficieny theoretically for the organic molecules used for solar cell applicatios ?

basically about the theoretical approach for power conversion efficiency of the solar cells

04 May 2016 2,103 3 View

How to obtained the minimum inter molecular distance and angles between the molecules in crystallographic arrangement (crystal structures) ?

Suppose , I have the crystal structures for any molecules, then how to obtained the minimum inter molecular distance from crystal structures ?

04 May 2016 1,134 4 View

How can I calculate Wiberg bond index from the Gaussian NBO analysis?

Can someone provide the input gaussian syntax for calculating Wiberg bond index.

03 April 2016 3,850 3 View

How to calculate condensed fuki function of an inorganic molecule by using HOMO/LUMO density?

Condensed fuki function of inorganic molecules

01 February 2016 4,413 2 View

How can I install GROMACS (latest version) in Ubuntu 14.04 ?

I have downloaded Gromacs software, but facing problem in installing. Please suggest me. Thank You.

01 February 2016 3,613 7 View

How can I do molecular dynamics simulation using cp2k program ?

What are the basic steps for performing molecular dynamic simulation through cp2k in ubuntu ?

07 August 2015 1,280 1 View

Approaching different basis sets in calculations, does it mean that higher basis set will give better result ?

particularly calculations, where GAUSSIAN 09 is being used.

07 August 2015 4,814 4 View

Why are we doing Molecular dynamics simulation? What is the need of it?

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 807 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

16 June 2021 0 0 View

fatal error

16 June 2021 0 0 View

fatal error

16 June 2021 0 0 View

What kind of fluid could I use for a pitfall trap that also does not invalidate molecular testing?

Hi, I want to start testing pitfall trap to obtain ants samples, but I need to conduct molecular analysis on those insects. So, what kind of fluid can I use? Ethanol expires too early and I need...

03 March 2021 5,978 5 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

Why are the velocities so high in my Boussinesq approximation Fluent simulation?

Hello, I have a mechanism where air rises due to convective flows. In this simulation, nothing is driving the air except this. I understand that the Boussinesq approximation only works for small...

02 March 2021 4,910 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