On 14/04/2011 2:53 PM, Moeed wrote:
On 13 April 2011 17:14, Mark Abraham <[email protected] <mailto:[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..
For a hydrocarbon system, which is not strongly charged, it won't matter much.
Mark
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]<mailto:[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] <mailto:[email protected]>. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
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