Hi list! Is there the possibility of the g_dist program don't provide the correct com-com distances for molecules simulated in triclinic cells under anisotropic pressure?
(I've been calculating com-com distances in order to study the clustering of lipids self-assembled. For it, I've written a simple code reads coordinates, calculate com positions, make the 26 images for each one and verify the smallest distance between com(lipid A) and com(lipid B) among all the 27 combinations. In 63% of all lipid-lipid combinations, the distances obtained for both programs are equal and others 20% my code obtains smaller values. For the calculations I've obtained the vectors for the rectangular box in g_energy, using Box_XX, Box_YY and Box_ZZ options; I didn't use the vectors of the skewed box.) Thanks..... Fernando C. Lopes F., PhD student Department of Physics UNESP - São Paulo State University 15054-000 São José do Rio Preto, São Paulo, Brazil e-mail: [email protected]
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