Dear GMX users, I'd like to study the interaction between carbon nanotube and a polymer chain. I have made cnt.itp for the nanotube and poly.itp. Both itp files contains force field parameters (such as [ defaults ], [ atomtypes], [ bondtypes ]), in this way, I don't need to include any force field in my topology file (but it will include *.itp) and it is much easier to modify the parameters. For use nanotube or polymer alone as my system, I can use grompp to process .gro, .itp, .top to get .tpr file. If I use nanotube and polymer together as my system, grompp give me the following error message:
Invalid order for directive defaults, file ""poly.itp"", line 16 line 16 is [ defaults ], so I am thinking maybe I can't have [ defaults ] in each of two itp files. If I delete [ defaults ] in the second itp file. It will complain [ atomtypes] in the second itp file. It seems I can't put force field parameters in two itp files which will be included in one topology file. Could anyone tell me if my guessing is correct? If so, why does gromacs prevent it? Thank you in advance! If you need more information, I will be more than happy to provide it. Best wishes! Dongsheng _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users 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/mailing_lists/users.php
