<P>
<BR>
Rob,<BR>
<BR>
<BR>
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?<BR>
<BR>
<BR>
regards<BR>
Jestin<BR>
<BR>
On Thu, 06 Mar 2008 rob yang wrote :<BR>
><BR>
>Thanks Mark for the pointer.<BR>
><BR>
>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:<BR>
>1) are there other TIP5P.itp files that possibly include the FLEXIBLE parameters (force constants for bonds and angles)?<BR>
>2) for my present TIP5P.itp, is this going to impact the MD run?<BR>
><BR>
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