[gmx-users] Re: Creating topology for a small organic molecule

2009-10-26 Thread Alan
Dear Gunnar, I am right now on holidays but in 2 weeks I can help you with antechamber unix problems you may be facing. For the moment I suggest you to read acpypi and antechamber documentation with attention, practice the tutorials and examples. I understand that many users urge to use such tool

[gmx-users] Re: Creating topology for a small organic molecule

2009-10-25 Thread Vitaly V. Chaban
> Another question is, how difficult is it to create the topology for the > molecule by hand for the amber99 force field. Could someone please get me > started on that, if it would be easier. The molecule is a derivative of > cytosine. > I am using GROMACS 4 on Mac OS 10.5 Hi, I would advise to st