Hi there: I am trying to analyze a water shell around a protein, and we are studing for instance deltaH in some molecular processes. In this sense as you know Enthalpies not only depend on Potential energy but also on Kinetic energies and a term pV, so that it is crutial having velocities for calculating Kinetic energies. As far as I know the only tool exists to order and extract by for instance a distance criterium a water shell around a protein is TRJORDER, however this program not print out the velocities in the output trajectories so it is impossible to obtain the Enthalpies in my anallysis.
Could you suggest to me any solutions... Wouldn't be useful to add that functionality to TRJORDER program? Would it be? Thank you very much in advance. Juan José Galano Frutos Department of Biochemistry and Molecular and Cellular Biology, Faculty of Sciences, University of Zaragoza Pedro Cerbuna # 12, 50009 Zaragoza (Spain) +34 976 76 28 06 Institute for Biocomputation and Physics of Complex Systems (BIFI) Mariano Esquillor, Edificio I + D - 50018 Zaragoza (Spain) -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
