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 :-)
Mark
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