[gmx-users] TIP5P and freeze groups

Irem Altan irem.altan at duke.edu
Thu Apr 7 20:22:48 CEST 2016


I am running simulations in which I freeze the protein atoms except for the hydrogens. This worked fine for all the 3 and 4-point water models (spc, spc/e, tip3p, tip4p, tip4p/2005), but it’s giving me a LINCS warning for TIP5P. It terminates with a segmentation fault at step ~250. When I freeze the protein hydrogens, or when I remove all the freezegrps, it runs without a problem. Why would TIP5P cause a problem? How can I freeze only the protein heavy atoms and use TIP5P in my simulation without causing an instability?


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