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ricalessandri / Martini3-small-molecules

Martini 3 small-molecule database
https://doi.org/10.1002/adts.202100391
Apache License 2.0
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How to set the mass to 0? #36

Closed yuqingxiong96 closed 10 months ago

yuqingxiong96 commented 10 months ago

I am creating a parameter file for a small molecule, the cg model of this small molecule contains two virtual sites, I set the mass of these two virtual sites to 0, and when generating the tpr file with gmx grompp, I got the error: atom B5 (Res MOL-0) has mass 0 (state A) / 0 (state B), atom B7 (Res MOL-0) has mass 0 (state A) / 0 (state B). If I set all the mass as default values and can normally generate tpr files. What did I do wrong? This is part of my small molecule parameter file. 1702909764278

yuqingxiong96 commented 10 months ago

I know how to fix this problem.