On 13 April 2011 17:14, Mark Abraham <[email protected]> wrote:
> On 14/04/2011 4:36 AM, Moeed wrote: > >> Hello everyone, >> >> I have encountered a strange behavior while compressing a pure system. >> >> I am applying 100 bar pressure with PME and it turned out that this >> pressure leads to density of 20 SI. Changing PME to SHIFT compresses the >> system to density of above 600 SI!! and I should add that PME and shift on >> my system give essentially identical results ( I mean all those properties >> listed in g_energy) >> > > Why are you changing units of pressure mid-sentence? Thanks Mark. I am trying two different runs using shift and PME and use the same input files..just to see the difference between these two coulomb types.. > > > Also, when I take a configuration from a run which is compressed to a >> higher density which is still off the desired density, applying a even >> higher pressure in the next run not only does not leads to further >> compression but causes the box expand to a much bigger size! >> > > All this sounds so wildly unlikely that you must be mismatching files, or > similar. Start from a fresh working directory and see what you can > reproduce. Extraordinary claims require extraordinary evidence. > > Mark > -- > 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 >
-- 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
