Hi everyone, I am trying to make a bi-phasic system of water and triglyceride of poly unsaturated fatty acid. While making a box full of triglyceride of poly unsaturated fatty acid I encounter following problem. insert-molecule placed 126 molecule in 10nm *10nm*10nm cube. To get expected density around 500 molecule should be placed. I tried to do energy minimization followed by solvate the box with triglyceride but it did not work. During energy minimization of the above system E pot. remains positive (order of 10^4) and in later during *nVT* simulation all the molecule goes out of the box. When *nPT* simulation was done at 2 bar an error message come saying some molecules moved during simulation. I am using CHARM36 all atom force field and topology (.itp) file was created by swiss param. I simulated a single molecule in a box of 3nm*3nm*3nm. Everything went fine even though E pot after energy minimization was positive (order of 10^2) in this case too.
Any suggestion to try is most welcome. Thanks for your time and effort. -- Tushar Ranjan Moharana B. Tech, NIT Warangal Ph D Student, CCMB -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.