Re: [gmx-users] Help with RB dihedrals implementation

2007-07-27 Thread Jones de Andrade
Hi all. Well, I just tried something different, and it "worked". Found on the net that the 3.3.1 version of gromacs allows me to use sum of different periodic potential for the same dihedral, making it unecessary to use RBs. So, if I write the dihedrals in the form: F CTCTF 1

Re: [gmx-users] Help with RB dihedrals implementation

2007-07-26 Thread Mark Abraham
Jones de Andrade wrote: Hi Mark. Thanks a lot. I'm already trying to find some clue in the manual. Anyway, what sort of extra information could be usefull? Not off the top of my head. Please post your .top file, and the section of the .itp file you've modified, including its "[ header ]".

Re: [gmx-users] Help with RB dihedrals implementation

2007-07-26 Thread Jones de Andrade
Hi Mark. Thanks a lot. I'm already trying to find some clue in the manual. Anyway, what sort of extra information could be usefull? Thanks a lot again! ;) Jones On 7/26/07, Mark Abraham <[EMAIL PROTECTED]> wrote: > > Jones de Andrade wrote: > > Hi all. > > > > I'm trying to implement a samll R

Re: [gmx-users] Help with RB dihedrals implementation

2007-07-26 Thread Mark Abraham
Jones de Andrade wrote: Hi all. I'm trying to implement a samll RB-potential for some molecules I'm working with. I choosen to go following the files from opls-aa force field included with gromacs. Unfortunatelly, I get this error: "No default Proper Dih. types, using zeroes" Which is quite

[gmx-users] Help with RB dihedrals implementation

2007-07-26 Thread Jones de Andrade
Hi all. I'm trying to implement a samll RB-potential for some molecules I'm working with. I choosen to go following the files from opls-aa force field included with gromacs. Unfortunatelly, I get this error: "No default Proper Dih. types, using zeroes" Which is quite strange, as the error latel