کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
10356508 | 867795 | 2005 | 12 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
WIGGLE: A new constrained molecular dynamics algorithm in Cartesian coordinates
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی کامپیوتر
نرم افزارهای علوم کامپیوتر
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: WIGGLE: A new constrained molecular dynamics algorithm in Cartesian coordinates WIGGLE: A new constrained molecular dynamics algorithm in Cartesian coordinates](/preview/png/10356508.png)
چکیده انگلیسی
The theory of conventional constrained molecular dynamics (MD) simulations is reexamined based on a projection operator approach. A new algorithm, named WIGGLE, is presented for MD simulations with internal constraints. At each time step, the algorithm utilizes the constrained accelerations derived from velocity adjustments to satisfy the hidden constraints, and provides both initial and final constrained values that are almost an order of magnitude closer to the desired values than does RATTLE. Its performance is compared with those of RATTLE and SHAKE for an octane molecule. Also presented are a formalism to additionally constrain the angular momentum about the center of mass and an expression for the local energy drift during each integration time step.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Computational Physics - Volume 210, Issue 1, 20 November 2005, Pages 171-182
Journal: Journal of Computational Physics - Volume 210, Issue 1, 20 November 2005, Pages 171-182
نویسندگان
Sang-Ho Lee, Kim Palmo, Samuel Krimm,