MD模拟乙炔分子变形

yuanyuan699

各位老师，求问在用MS中forcite模块做MD模拟算MOF中乙炔扩散系数的时候，乙炔分子存在严重变形，变成不是直线型可以怎么改一下相关参数，材料孔径在4埃米左右，谢谢！
所用参数参考了以下文献：
The MD simulations were performed using the Forcite module of Materials Studio. The initial configurations were taken from the results of CBMC calculations and placed manually for interlayer pores without sorption sites. The charges and L-J parameters of atoms were taken the same as in CBMC simulations, while Ewald and atom-based summation methods were used for electrostatic and van der Waals interactions, respectively. The cutoff for Ewald summation and vdW interactions was set a 12.5 Å with an accuracy of 0.001 kcal/mol. The constant-volume-and-temperature (NVT) ensemble was used under 298 K controlled by Nose-Hoover thermostat. The time step and total simulation time were set as 1.0 fs and 1000 ps, respectively