Hi all,<br><br>I want to calculate the shear viscosity of a small molecule pure fluid. Therefore, I run some non-equilibrate MD. But I don't know what values should be given to "accelerate" and "cos-acceleration".
<br><br>Please see my results below. I found that:<br>1. with the "cos-acceleration" decreasing, 1/viscosity decrease almost continuously, and the rmsd increase.<br>2. The value of "accelerate" doesn't affect 1/viscosity greatly.
<br>Thus "accelerate=0.1" is acceptable, but how about the "cos-acceleration"?<br><br>Who has such experience? Can you give me some suggestions? Thanks in advances!<br><br><br>1. md4<br>#accelerate =
0.1 0 0 -0.1 0 0<br>#cos-acceleration = 0.5<br> Energy Average RMSD Fluct. Drift Tot-Drift<br> -------------------------------------------------------------------------------
<br> 2CosZ*Vel-X 0.170636 0.0329107 0.0328585 -6.414e-06 -0.006414<br> 1/Viscosity-(SI) 944.025 183.219 182.931 -0.0355854 -35.5855<br><br>2. md5<br>#accelerate = 0.1
0 0 -0.1 0 0<br>#cos-acceleration = 0.3<br> Energy Average RMSD Fluct. Drift Tot-Drift<br> -------------------------------------------------------------------------------
<br> 2CosZ*Vel-X 0.0323069 0.0181729 0.0180577 7.07857e-06 0.00707858<br> 1/Viscosity-(SI) 294.808 165.922 164.855 0.0650939 65.094<br><br>3. md6<br>#accelerate = 0.1
0 0 -0.1 0 0<br>#cos-acceleration = 0.1<br> Energy Average RMSD Fluct. Drift Tot-Drift<br> -------------------------------------------------------------------------------
<br> 2CosZ*Vel-X 0.00130712 0.0156865 0.0156829 -1.16341e-06 -0.00116341<br> 1/Viscosity-(SI) 35.5201 426.066 425.967 -0.0316935 -31.6935<br><br>4. md9<br>#accelerate =
0.1 0 0 -0.1 0 0<br>#cos-acceleration = 0.05<br> Energy Average RMSD Fluct. Drift Tot-Drift<br> -------------------------------------------------------------------------------
<br> 2CosZ*Vel-X 0.000350432 0.0149682 0.0149682 -7.67601e-08 -7.67602e-05<br> 1/Viscosity-(SI) 19.0263 812.332 812.331 -0.00409487 -4.09487<br><br>5. md10<br>#accelerate =
0.1 0 0 -0.1 0 0<br>#cos-acceleration = 0.01<br> Energy Average RMSD Fluct. Drift Tot-Drift<br> -------------------------------------------------------------------------------
<br> 2CosZ*Vel-X 0.000121789 0.0152012 0.0152012 0 0<br> 1/Viscosity-(SI) 33.0229 4123.09 4123.09 -0.00116304 -1.16304<br><br>6. md11<br>#accelerate =
0.1 0 0 -0.1 0 0<br>#cos-acceleration = 0.005<br> Energy Average RMSD Fluct. Drift Tot-Drift<br> -------------------------------------------------------------------------------
<br> 2CosZ*Vel-X -4.23371e-05 0.0153689 0.0153689 1.35182e-07 0.000135182<br> 1/Viscosity-(SI) -22.9384 8335.83 8335.8 0.0741577 74.1578<br><br>***************************************************************************************************************
<br>7. md7<br>#accelerate = 0.3 0 0 -0.3 0 0<br>#cos-acceleration = 0.1<br> Energy Average RMSD Fluct. Drift Tot-Drift<br> -------------------------------------------------------------------------------
<br> 2CosZ*Vel-X 0.00107554 0.0153412 0.015341 -2.26469e-07 -0.000226469<br> 1/Viscosity-(SI) 29.1877 416.411 416.407 -0.00612827 -6.12828<br><br>8. md8<br>#accelerate =
0.5 0 0 -0.5 0 0<br>#cos-acceleration = 0.1<br> Energy Average RMSD Fluct. Drift Tot-Drift<br> -------------------------------------------------------------------------------
<br> 2CosZ*Vel-X 0.0011791 0.014806 0.0148055 -4.10365e-07 -0.000410365<br> 1/Viscosity-(SI) 32.0258 402.128 402.115 -0.0110667 -11.0667<br><br><br>