Hi,

I did a Calculation with Amorphous Cell for a cell containing 500 molecules of ethyl lactate and 500 molecules of CO2 by using COMPASS II as forcefield. At the end of the construction I obtained a cell, but some bonds of the ethyl lactate are exageretedly elongated, the bonds with the broblem are bonds containing an O atom (bonds C-C-O). This is not the first time it happens, it has happened before during dynamics by using Forcite with COMPASS and with COMPASS II, sometimes I can stop this problem by changing of Forcefield, however, I would like to use COMPASS in order to calculate the solubility parameter and to take into account the electrostatic contribution. Do you have any idea of how can I solve this problem of elongation?

I thank you your help.