Hi All, We were trying to test a simple lipid bilayer system using gromacs with martini model and polarizable CG water to validate the model. We have tested it by several ways such as varying gromacs version, precision, different platform, different initial configuration, increasing length of trajectory etc. However, we were always getting exactly same results and didn't reach the exact reported value as published in plos computational biology, e1000810,vol 6, issue6, 2010. We are getting a small error compared to their value. However, we used the same system, same model, same md simulation parameter, same length of trajectory (initially then we have varied). May be the authors have used MPI version of gromacs. However, we have not tested with MPI version of gromacs. Is there any sources of error? Apparently, there is no difference but is there any inherent operation that changes our data. I am just curious. We are puzzled about this.
Any suggestions, comments are welcome. Thanks in advance Sudipta -- gmx-users mailing list [email protected] http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to [email protected]. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
