[gmx-users] any help for PPPM?

feng chen fch6699 at yahoo.com
Sun Mar 4 09:27:36 CET 2007


  For the past few days , we've been carrying out a simluation by using PPPM , for some reason we end up with some wired pressure tensors. Based on manual , it says it is not easy to calculate the full long-range virial tensor with PPPM correctly, but it is possible to obtain the trace. What confused us is that if one can get the trace right why couldn't get correct virials? We have done some literature searches , but until now still couldn't figure out why is it. So , can anyone point out why we have such an issue between PPPM and virial tensor caculation ? and can you give me a reference where I can 
learn more about?

 thanks in advance


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