Dear Professors thank you so much for your useful replies. I really don't know the idea is novel or not. My idea is to understand the non covalent interactions between two molecules at ambient pressure and if we can able to them closer by some external thermodynamic parameter, then how the interaction changes as a function of thermodynamic parameter and cluster size. For instance, consider two benzenes which are apart from each other and they interact through sandwich pi-pi stacking. If we can able to bring them by applying pressure then how the pi-pi interaction varies as a function of pressure. Is it possible to simulate ?
Thanking you all On Fri, Mar 10, 2017 at 2:20 PM, Yedu Kondalu <[email protected]> wrote: > Dear Users/Experts, > > I studied crystalline solids under high pressure using Quatum espresso. > Can some body suggest me to carry out the high pressure calculations for > single molecules ? > > -- > Regards > Dr. Neelam Yedukondalu, RA > Centre for Molecular Modelling , > Indian Institute of Chemical Technology, > Hyderabad - 500007, Telangana, India. > Mobile No : +919490782129 <+91%2094907%2082129>; +917660942206 > <+91%2076609%2042206> > -- Regards Dr. Neelam Yedukondalu, RA (WC), c/o Dr. G. Narahari Sastry *,* Centre for Molecular Modelling , Indian Institute of Chemical Technology, Hyderabad - 500007, Telangana, India. Mobile No : +919490782129; +917660942206
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