MM simulation for orthorhombic box of water?

Rahul Hardikar hardika... at
Tue Jun 13 10:46:25 UTC 2017

Dear Marcella,

Thanks for the reply! You are correct, I should be using different GMAX for all directions. However, that still does not solve the issue of water collapsing and forming a blob. My tries so far reveal that alpha value lower than the prescribed alpha = 3.5/ rcut should be used. If say z dimension is 4 times the x any dimensions, then alpha ~ 3.5/(rcut*4). 

Since we are discussing about orthorhombic box, do you know how to make NPT_F calculation work to give a density of 1 gm/cc for water? 


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