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.
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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