Dear Amber Users,
i have two questions to ask and really hope to get some feedbacks from all of you
1) is it okay to combine serial and parallel runs together? i mean, for example, i did 20 ns of simulation in serial and from 21-40 ns was later done in parallel for the same system. it's not consistent, but will that leads to faulty results?
2) my second question is regarding the MM-PB/GBSA calculation, is there any hard rules for the input to be trajectories collected from explicit solvent simulation? can i use trajectories collected from in vacuo simulation as an input for MM-PB/GBSA?
thank you very much in advance
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Received on Sun Apr 24 2005 - 12:53:00 PDT
