[gmx-users] any help for PPPM?

Hi, 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. Wha

Re: [gmx-users] any help for PPPM?

feng chen wrote: Hi, 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 o

[gmx-users] Re:realloc Error !

I have a complex protein which is predicted from cluspro server,I use it as a start structure,I want to know the complex will deformated to a new conformation which is NMR experiment result(it only include a fragment of protein).So I want to know the two protein interaction information by MD.

Re: [gmx-users] Re:realloc Error !

Qiang Zhong wrote: I have a complex protein which is predicted from cluspro server,I use it as a start structure,I want to know the complex will deformated to a new conformation which is NMR experiment result(it only include a fragment of protein).So I want to know the two protein interaction