Re: [gmx-users] norleucine topology

2006-08-21 Thread Marc Bruning
i used the amberGS ff from the amber gromacs ports. hdb and rtp entries are attached. On Sunday 20 August 2006 13:38, David van der Spoel wrote: > merc mertens wrote: > > dear list, > > > > to get a topology for norleucine i combined parameters from LEU (N,CA,CB, > > plus H´s, C, O) and MET (CG,

Re: [gmx-users] norleucine topology

2006-08-20 Thread David van der Spoel
merc mertens wrote: dear list, to get a topology for norleucine i combined parameters from LEU (N,CA,CB, plus H´s, C, O) and MET (CG, CE, plus H´s). to get CD and its H´s i took parameters from MET CG as well. finally i adjusted the charges of CG and CD to get a residue topology with zero cha

[gmx-users] norleucine topology

2006-08-20 Thread merc mertens
dear list, to get a topology for norleucine i combined parameters from LEU (N,CA,CB, plus H´s, C, O) and MET (CG, CE, plus H´s). to get CD and its H´s i took parameters from MET CG as well. finally i adjusted the charges of CG and CD to get a residue topology with zero charge. can it be that ea