yuxiangwang321
commented
5 months ago Hi Andrew,
Thank you for using CAC.
For your first question, you can read the paper to find an exact answer. But I will also explain how sphereFactor works here: This parameter is used to identify if a bead is a gas bead or liquid bead. Please read the first paragraph in page 4 of the paper (just under Figure 2), you will see sphereFactor defines a sphere, then according to the inter-bead (inter- molecule) distance d_liquid, gas/liquid density ratio alpha_gl, and bead number density rho_number, the code calculates a threshold bead number N that should be within this sphere if they are in liquid state. Then, if the real-time bead number in this sphere is less than N, this bead is identified as gas, otherwise it is identified as liquid.
For your second question, I sometimes encountered that problem, especially when I started to learn VMD several years ago. The reasons are always various. Generally, you can try reinstalling VMD first (a new stable version) to see if error persists. If still, you can use a different format, such as PDB, to test VMD first, if other formats work well, probably there is something wrong with your .xyz data.
Best regards, Yuxiang
On Wed, 26 Jun 2024 at 11:36, AndrewLi101 @.***> wrote:
Dear Mr. yuxiang wang,
Thank you for your contributions to the analysis of contact angles. I also have similar analysis recently and would like to refer to the work in your literature. Now I have encountered some problems and would like to ask for your help.
1.
For the last few data among the 13 parameters, such as spherefactor, how is this data processed, is it the shrinking proportion of the drops or has other meaning? Do thicknessfactor and slicefactor need to be further adjusted for cases? 2.
When I used the tcl script written by you before, I found that the VMD would crash and exit if there were too many frames (more than 200 frames). Have you ever encountered that?
I'm sorry I can't use Google, so I have to ask here. Thank you again for your work.
Best wishes. Andrew Wei.
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YimingWANG585
Dear Mr. Wang,
Thank you for your contributions to the analysis of contact angles. I also have similar analysis recently and would like to refer to the work in your literature. Now I have some problems and would like to ask for your help.
For the last few data among the 13 parameters, such as spherefactor, how is this data processed, is it the shrinking proportion of the drops or has other meaning? Do thicknessfactor and slicefactor need to be further adjusted for cases?
When I used the tcl script, I found that the VMD would crash and exit if there were too many frames (more than 200 frames). Have you ever encountered that?
I'm sorry I can't use Google, so I have to ask here. Thank you again for your work.
Best wishes. Andrew Wei.