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[求助]
MS中DPD計算custom spring的問題求教
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我實驗室的同事在用Materials Studio中的DPD模塊計算, 遇到下面的問題: 版本: Materials Studio5.0的Linux版, 問題: 用缺省的 spring來計算bonded beads , 運行沒問題; 用自定義的 spring, 有如下錯誤信息: "Error: Bond potential type is undefined." 是否需要重新編譯Linux下的MaterialsStudio? 如果用windows版, 則兩種情況(default spring, custom spring)都能順利運行. 敬請高手幫忙. 謝謝! DPD_par files 貼在下面: ============================= Without_Custombond.DPD_par : ============================= * * Input file for DPD: * quantities beads 2 molecules 1 bead name A bead name B interaction repulsion A A 25.0000 dissipation A A 4.5000 wallrepulsion A 50.0000 interaction repulsion B A 40.0000 dissipation B A 4.5000 interaction repulsion A B 40.0000 dissipation A B 4.5000 interaction repulsion B B 25.0000 dissipation B B 4.5000 wallrepulsion B 50.0000 molecule name Diblock architecture A 4 B 4 system name DPD comment Dpd calculation from MatStudio *date: 23-01-2015 11:31:36 temperature 1.0000 grid 10 10 10 1.0000 composition Diblock 1.0000 spring_constant 4.0000 density 3.0000 shear off 0.2000 walls off rngseed 2120660 simulation_control time_steps 1000 time_interval 0.0500 status_frame 1 restart_frame 1000 density_frame 20 sample_spacing 1 xyz_frame_multiple 1 running_averages_reset ============================================================================= ========================== With_Custombond.DPD_par : ========================== * * Input file for DPD: * quantities beads 2 molecules 1 bead name A bead name B interaction repulsion A A 25.0000 dissipation A A 4.5000 wallrepulsion A 50.0000 interaction repulsion B A 40.0000 dissipation B A 4.5000 interaction repulsion A B 40.0000 dissipation A B 4.5000 interaction repulsion B B 25.0000 dissipation B B 4.5000 wallrepulsion B 50.0000 custombond harm A A 10.0 1.0 molecule name Diblock architecture A 4 B 4 system name DPD comment Dpd calculation from MatStudio *date: 23-01-2015 11:31:36 temperature 1.0000 grid 10 10 10 1.0000 composition Diblock 1.0000 spring_constant 4.0000 density 3.0000 shear off 0.2000 walls off rngseed 2120660 simulation_control time_steps 1000 time_interval 0.0500 status_frame 1 restart_frame 1000 density_frame 20 sample_spacing 1 xyz_frame_multiple 1 running_averages_reset ============================================================================= |
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