Did you mean "molecular dynamics" (MD) simulations? If so, this would be the most demanding application for your proposed workstations. Some MD codes can use CPU and/or GPU computing. To take advantage of both, you would want to have a fast CPU chip (such as an Intel 5960X i7 or better) and one or more fast GPU (video) cards (such as an Nvidia GTX1080 or better). For the CPU, clock speed can be more advantageous for MD simuations than numbers of cores.

For genomics, storage capacity would be important for maintaining your own large databases.

For ligand-macromolecule docking, machine specifications can be much more modest than for MD simulations.

Did you mean "molecular dynamics" (MD) simulations? If so, this would be the most demanding application for your proposed workstations. Some MD codes can use CPU and/or GPU computing. To take advantage of both, you would want to have a fast CPU chip (such as an Intel 5960X i7 or better) and one or more fast GPU (video) cards (such as an Nvidia GTX1080 or better). For the CPU, clock speed can be more advantageous for MD simuations than numbers of cores.

For genomics, storage capacity would be important for maintaining your own large databases.

For ligand-macromolecule docking, machine specifications can be much more modest than for MD simulations.

Instead of two if you'll take one gpu workstation then you can get maximum speed for simulation. Based on your budget I'm writing a specification you can get in India.

RAM : 32gb

Cpu : Intel xeon 4th gen 2*12 core

Hard disk : 4tb

Gpu : k40 or k80

This specification can give you ~50ns/day speed for 1.5lakh atoms size system in gromacs / amber

Thanks

Mr. Bera has suggested an excellent system for running MD simulations. However, I would still recommend getting two systems. This is because one system would be occupied while running MD simulations. A second system could be used for jobs that are not as compute-intensive, such as docking. In addition, one might choose different operating systems for the two workstations. For example, the MD station could be running Linux, while the other computer could be running Windows.

In my own case, I have a machine with an Intel 5960X i7 running at 4.4 GHz and an Nvidia GTX1080Ti GPU that gets 330 ns/day using YASARA and its DHFR benchmark test.