[gmx-users] TIP5P and cg minimization

Mark Abraham Mark.Abraham at anu.edu.au
Thu Mar 6 17:16:32 CET 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?

The constraints problem arises only for the CG energy minimization 
method. So go use another EM method :-)


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