Pure POPC membrane simulations using Amber Lipid 14 Force Field

Pure POPC membrane simulations using the Amber Lipid 14 force field. <pre>@article{dickson2014lipid14, title={Lipid14: the amber lipid force field}, author={Dickson, Callum J and Madej, Benjamin D and Skjevik, {\AA}ge A and Betz, Robin M and Teigen, Knut and Gould, Ian R and Walker, Ross C}, journal={Journal of chemical theory and computation}, volume={10}, number={2}, pages={865--879}, year={2014}, publisher={ACS Publications} }</pre> The trajectories are centered such that the center of mass of the lipid tails are at the origin. <strong>Please check the imaging again to make sure that there are no problems. </strong> <strong>The trajectories do not contain water molecules.</strong> Simulation Details: Lipids : 72 POPC lipids, 36 per leaflet Water: 9560 TIP3P water molecules (<strong>water coordinates are not saved</strong>) Temperature: 303 K Pressure: 1 bar Thermostat: Langevin Barostat: Berendsen Pressure coupling: Semi-isotropic Trajectory Length: 100 ns (after 100 ns pre-equilibration) Saving frequency: 100 ps Further details are available at the 04_Run.in file All trajectories started from the same structure but equilibriated for 100 ns independently (using 03_Hold.in)本数据集采用Amber Lipid 14力场开展纯POPC膜模拟。<pre>参考文献：Dickson, Callum J、Madej, Benjamin D、Skjevik, Åge A、Betz, Robin M、Teigen, Knut、Gould, Ian R、Walker, Ross C. 《Lipid14：Amber脂质力场》[J]. 化学理论与计算杂志, 2014, 10(2): 865-879. ACS Publications出版。</pre> 轨迹已完成居中校正，脂质尾链的质心位于坐标系原点。<strong>请再次核查成像结果以确保无异常问题。</strong> <strong>本轨迹未包含水分子。</strong> 模拟细节： 脂质：72个POPC脂质，双分子层各小叶层含36个； 水：9560个TIP3P水分子（<strong>未保存水分子坐标</strong>）； 温度：303 K； 压力：1 bar； 恒温器：朗之万（Langevin）恒温器； 恒压器：贝伦德森（Berendsen）恒压器； 压力耦合方式：半各向同性； 轨迹时长：100 ns（完成100 ns预平衡后采集）； 保存频率：100 ps。 更多详细参数可查阅04_Run.in文件。 所有轨迹均起始于同一初始结构，但各自通过03_Hold.in文件完成了100 ns的独立平衡模拟。