Tadas Buivydas

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Questions related from Tadas Buivydas

Has anyone successfully compiled NCIplot?

I am having issues compiling it even when following the instructions within the manual. These are the error codes I get when entering "make mrproper" and "make", which should compile the program....

18 January 2021 3,126 3 View

How to pull two groups in opposite directions in Gromacs?

I am trying to use the pull code integrated in Gromacs to perform a test QM/MM calculation consisting of H30+ and H20. I am trying to transfer a hydrogen from the H30+ to H20. What are the...

02 May 2018 7,601 3 View

VMD Script Library?

I am running MD simulations using Gromacs and visualizing results via Visual Molecular Dynamics (VMD). I came across the VMD script library and am interested in using one of them on my simulation....

26 February 2018 4,175 4 View

Using the Gromacs/Gaussian Interface with "gau" script?

I am attempting to perform a QM/MM calculation using the interface between Gromacs and Gaussian. I was only able to get a hold of the g16 binary. It has been stated that if you use the g16 binary...

11 December 2017 8,438 2 View