[gmx-users] TIP5P and cg minimization

JMandumpal jesbman at rediffmail.com
Fri Mar 7 02:15:25 CET 2008


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?


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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