-----BEGIN PGP SIGNED MESSAGE----- Hash: SHA1 On 10/28/2010 06:22 AM, hui sun wrote: > Dear GMX users, > > Now, I am doing some simulations about ionic liquids. The > problem I am encountering is how to check the equilibrium of Ionic > liquid system. The boss asks me to do the RSMD to check it, but I think > it is not right. Could you give me some useful advice? > > Thank you very much for your attentions! > > > With best wishes! > > Hui Sun >
Hello, be careful when simulation ionic liquids. I do not know what kind of force field you use, but I assume the one of Lopes and Padua. This force field has problems in reproducing correct dynamics, in other words the diffusion is too slow. We tested this and also other force fields, but dynamics seems to be always the problem. Static properties are represented quite well, however it takes a look time to get into equilibrium. We performed simulations of 100ns and started the analysis after 20ns, if I remember correctly. A possiblity to check if the system is in equilibrium would be to calculate the diffusion in x,y, and z direction seperately and when all plots show normal diffusion, equilibrium should be reached. For further information check my homepage, where you can find some references for papers dealing with this topic. /Flo > > > > > - -- Florian Dommert Dipl.-Phys. Institute for Computational Physics University Stuttgart Pfaffenwaldring 27 70569 Stuttgart Phone: +49(0)711/685-6-3613 Fax: +49-(0)711/685-6-3658 EMail: [email protected] Home: http://www.icp.uni-stuttgart.de/~icp/Florian_Dommert -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.4.10 (GNU/Linux) Comment: Using GnuPG with Mozilla - http://enigmail.mozdev.org/ iEYEARECAAYFAkzJNmAACgkQLpNNBb9GiPnauwCg1qw/ul8GyWCXGYp4a9UtDKgn 7r8AoNCbLZKRhXQ5yIgZAkU8AvqroQ22 =nmIy -----END PGP SIGNATURE----- -- 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
