[gmx-users] Obtaining stress-strain curves: Parrinello-Rahman, anisotropic and deform

[Nigel Hew]

Hi all, I’m pretty new to Gromacs and would like to obtain the stress-strain curves for a CH4/CO2 hydrate system where I apply the strain in one direction and obtain the corresponding stresses. Would someone be able to explain the use of the deform option and the corresponding pressure and compressibility values to be used with this option? I have been going through the manual and have tried looking for examples online but have failed to find any useful examples. Any help with this and useful references is much appreciated. 

Thanks,
Nigel 

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