Thank you Tsjerk for your quick response. A bientot
Stephane ------------------------------ Message: 2 Date: Tue, 26 Feb 2013 16:53:51 +0100 From: Tsjerk Wassenaar <[email protected]> Subject: Re: [gmx-users] How to differenciate Decane and Dodecane with the Martini force field To: Discussion list for GROMACS users <[email protected]> Message-ID: <CABzE1Si6U3E=z8yp_ynft4abreqznvhnwerxf20-zu-m60p...@mail.gmail.com> Content-Type: text/plain; charset=UTF-8 Hi Stephane, It's one of the caveats of a reduced resolution model. You loose detail, like the distinction between decane and dodecane. Although, there are two bonds and an angle to make a difference. > Additionally, can i change of the mass of each bead the mass of Decane/3 in > the itp file instead of the default mass for C1 (72 AMU) ? You can do anything you like in modeling. It may make sense :) But different masses on the beads won't give you differences other than kinetic. Cheers, Tsjerk -- Tsjerk A. Wassenaar, Ph.D. post-doctoral researcher Biocomputing Group Department of Biological Sciences 2500 University Drive NW Calgary, AB T2N 1N4 Canada -- gmx-users mailing list [email protected] http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to [email protected]. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
