Are "*.tpr" files from GROMACS 2018's beta version reverse compatible with GROMACS 2016 [RESOLVED] ?

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Error estimate given from "gmx msd"? Is it std deviation or std error? If std error, what's the confidence interval [RESOLVED] ?

I used the gmx msd function to calculate the mean square displacement and estimate the diffusion constant of atoms in my simulations. The *.xvg file reports the diffusion constant and also gives a...

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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?

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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

How to analyze a particular region of my simulation box in GROMACS?

Hi, I am using GROMACS 5.1.4 to simulate water in contact with a surface. I am only interested to calculate some properties of water near the surface. Let's say at a distance of x nm from the...

03 March 2021 9,989 2 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...

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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

Anjali Krishna

Nope, .tpr files from a certain GROMACS version say, 5.0.0 are not compatible with previous or successive versions.

A. Henao

I have also experimented this with version 2016 respect to version 5.06. However not the reverse way, .tpr files from 5.06 can be used in 2016

Fatal error:

Not enough memory. Failed to calloc -1082130432 elements of size 4 for grps[j].nm_ind

Changdev G. Gadhe

Probably you need to grompp again with version 2016 at cluster and run MD using 2016 Gromacs version.

Thirumal Kumar

reverse compatible is not possible with any version. You can work the lower version files on higher version program but reverse is not possible