Rob,
I wonder whether you have got the flexible water model, TIP5P. I want to run simulations using the flexible TIP5P water model. Well, how does the results from the MD be affected if I use rigid water models in place of a flexible one? regards Jestin On Thu, 06 Mar 2008 rob yang wrote : > >Thanks Mark for the pointer. > >The TIP5P.itp has [settles] only, whereas TIP4P.itp (as well as spc.itp, and >TIP3P) has parameters for flexible water [FLEXIBLE] as well as rigid >[settles]. This, by definition would restrict any systems using TIP5P to the >SHAKE algorithm. I am wondering: >1) are there other TIP5P.itp files that possibly include the FLEXIBLE >parameters (force constants for bonds and angles)? >2) for my present TIP5P.itp, is this going to impact the MD run? >
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