Also, I assumed by "copper" you meant an actual surface of copper, not a few copper ions floating in water. :)
Alex MT> Dear all, MT> I got a problem when modelling the interaction of a peptide and MT> copper. I am using the force field of opls-aa. The charge of MT> copper atoms are defined as zero and the non-bonded parameters are MT> obtained from the CU ions, which can be MT> found in opls-aa. MT> I applied smd and found that the peptide is approaching the MT> copper surface and stopped when it is very close to the surface, MT> due to some abnormal interaction. The whole process seems quite MT> reasonable, however, when I rerun the MT> simulation to obtain the interaction energy, for the vdw MT> interaction between peptide and copper is zero, absolute zero, in the whole process. MT> Can anyone give me some suggestions? Is my model reasonable? I am MT> not so confident with modelling strategy of using the LJ MT> parameters for copper bulk material. Also the zero interaction energy is another big issue. MT> Cheers, MT> Tng -- Best regards, Alex mailto:nedoma...@gmail.com -- 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.