Mark: Thank you for your advice,I always get one of these error message, in same situation. I find that when I got box shift error message,there are many lincs warning. I did not find some special message for memory not enough error message. > Qiang Zhong : > > 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. > > I use energy minimize step to get optimize structure,but there Fmax always >1.So > > I don't know how to do! > > You need an adequately minimized structure, but you won't be able to get > Fmax of zero. "Adequate" just means that later when you heat the > system and do your equilibration run that things do not fall apart. > > > Otherwise,I got another error message in same situation: > > Fatal error: > > Box was shifted at least 10 times. Please see log-file. > > When? During the minimization? What was different between when you got > this error message and when you didn't? > > > I also don't know how to understand it. > > Could you tell me reason?Thank you very much! > > Please be aware that in typed English, spaces are used after punctuation > marks like commas, periods and interrogation marks (i.e. ',', '.', '?') > in order to make the text easier to read. > > Mark
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