Re: [gmx-users] rigid or flexible water models

2010-05-10 Thread XAvier Periole
It is important to add that none f the current model (TIP3P and SPC) have been parameterized to be used as flexible. The Flexible option used for minimization if necessary. Using flexibility for both the HOH angle and the OH bonds will result in a different model and as far as I know it will

Re: [gmx-users] rigid or flexible water models

2010-05-10 Thread Justin A. Lemkul
shahab shariati wrote: Dear Justin application of SETTLE algorithm is equal to rigidity. is it true? thanks That would be the implication. If it's not flexible, it's rigid. And if it's rigid, then the SETTLE constraint algorithm is being applied to it. -Justin -- =

[gmx-users] rigid or flexible water models

2010-05-10 Thread shahab shariati
Dear Justin application of SETTLE algorithm is equal to rigidity. is it true? thanks -- gmx-users mailing listgmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe r