[gmx-users] Weird result of Umbrella Sampling

Du Jiangfeng (BIOCH) j.du at maastrichtuniversity.nl
Thu May 17 13:45:40 CEST 2012

Dear Justin and gmx friends,

Sorry to bother you again, but I am really not sure what went wrong with the umbrella sampling simulation, which I followed Justin's tutorial. The energy curve increased from zero to the maximum but suddenly went down (no plateau). I think the reason probably is my small simulation box, and the periodic boundary, by which the periodic element made an attraction force to the pulled part, which made the energy curve went down. But I am not sure. What are your ideas? Thank you very much, please don't ignore my request again.


    Jiangfeng Du, PhD Student
    Cardiovascular Research Institute Maastricht
    Department of Biochemistry
    P.O. Box 616
    Mobile: +31-681741859
    FAX: +31-43-3884159
    6200 MD Maastricht
    The Netherlands

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