Re: [gmx-users] grompp error:Invalid order for directive defaults

Hi, I don't think you can use two force fields at the same time, and I think this would be a bad idea even if you could. That is, force fields are parameterized to work well with themselves, NOT with other force fields. That's why, for example, you don't model, say, the alpha helical part of a pr

Re: [gmx-users] grompp error:Invalid order for directive defaults

Dear David, Thank you for your help. It makes sense now. However, it leads me to ask you another question: My poly.itp is got from PRODRG server. It has gromos type force field paramters. Do you think my cnt.itp has to be gromos type force field format as well (atomtype, bondtype etc)? In fact I

Re: [gmx-users] grompp error:Invalid order for directive defaults

Dongsheng Zhang wrote: Dear David, Thank you very much for your reply. I am sorry to tell you that I get the same error mesasge after I try your suggestion. Any other suggestion? check the manual, check the archives. you can not have two defaults sections. I think the question is if we ca

Re: [gmx-users] grompp error:Invalid order for directive defaults

Dear David, Thank you very much for your reply. I am sorry to tell you that I get the same error mesasge after I try your suggestion. Any other suggestion? I think the question is if we can put two sets of force field parameters in two itp files which will be included in one topology file. From

Re: [gmx-users] grompp error:Invalid order for directive defaults

Dongsheng Zhang wrote: 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 t

[gmx-users] grompp error:Invalid order for directive defaults

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