DL_POLY_3XMLChemical markup languageeMineralsWe use the example of a study of the compressibility anomaly in amorphous silica to illustrate how molecular-scale simulations can be performed using grid computing. The potential for running many simulations within a single study requires the use of new...
刚开始入门gcmc,想用lammps中的gcmc先算二氧化碳体相密度试一试,但是很困惑fix中化学势设置的问题,求大神相助! 分子模拟 LAMMPS/DL_POLY
+6 cheey 2025-02-19 6/300 2025-02-20 17:29 by ecologyliu [考博] 北京大学李彦教授招收化学方向博士生 +5 C01214051 2025-02-19 10/500 2025-02-20 13:45 by 轻灵的影 [硕博家园] 购买量子点 +3 wzjwx888 2025-02-19 4/200 2025-02-20 10:52 by wzjwx888 切换...
中文名称 星形-聚DL乳酸 英文全称 Poly(D,L-lactic acid)-glycerol 英文简称 PDLLA-glycerol 英文别名1 Star-shaped PDLLA CAS号 Poly(L-lactide): 26161-42-2; Poly(D-lactide): 106989-11-1 主链结构 多臂星形 产品类型 生物降解高分子 亲疏水性 疏水 外观/形态 固态粉末或颗粒(以实际外观...
3-羟基丁酸 DL-3-Hydroxybutyric Acid CAS号: 300-85-6 MDL号: 分子式: C4H8O3 分子量: 104.11 g/mol COA MSDS 大包装询价 库存状态为分装好的现货产品(1.2.3...等具体数量),每日16:00前订单当天发出; 库存状态为未分装好的现货产品(显示 “现货” 字样),每日15:00前的订单1-3个工作日发出...
1,3-Dioxan-2-one homopolymerPoly(Trimethylene Carbonate) Dl型31852-84-3 Potassium pyrophosphatePotassium pyrophosphate 工业级7320-34-5 ((5-thiazolyl)methyl)-(4-nitrophenyl)carbonate ( for Antiviral Drugs )((5-噻唑基)甲基)-(4-硝基苯基)碳酸酯144163-97-3 ...
Member dovgopoly commented Dec 17, 2024 Since this PR suggests a bug fix, the tests have been added and the coverage is 100%. Since this PR introduces a new feature, the update has been discussed in an Issue or with the team. This PR is just a minor change, like a typo fix. do...
DL_POLY_3This article demonstrates the capability of DL_POLY_3 to study protein molecules at long time scales. The example shown here is the study of early stages of structural destabilisation of human superoxide dismutase (SOD1) as a result of metal depletions. Simulations of up to 4ns ...
Although novel numerical algorithms and data reorganization approches can speed up the numerical calculations, the actual science of a simulation is contained in the captured frames of the system's state and simulation data during the evolution. Therefore, an important bottleneck in the scalability and...
Poly-?,?-(3-hydroxypropyl)-DL-aspartamide: A new drug carrierPoly-α,β-(3-hydroxypropyl)-DL-aspartamidedrug polymer carrierdrug-sustained releasedoi:10.1002/1097-4628(20000912)77:113.0.CO;2-VGu-Ping TangK. J. ZhuQ. Q. ChenJournal of Applied Polymer Science...