[gmx-users] forcefield validation

First, thanks very much for your instruction. If quantum chemical calculation does not have any physical meaning, how should I decide the partial charge for a molecule? Any suggestion will be appreciated, thanks very much in advance.___ gmx-users maili

[gmx-users] forcefield validation

Thanks very much for your patient explaination.It really is a question confusing me much. What I am interested in is inserting some organic molecules into lipid bilayers. Tieleman's lipid parameters have given out the interactive LJ parameters with ffgmx forcefield. So if I want to simulate lipi

[gmx-users] forcefield validation

Thanks very much for your patient explaination.It really is a question confusing me much. What I am interested in is inserting some organic molecules into lipid bilayers. Tieleman's lipid parameters have given out the interactive LJ parameters with ffgmx forcefield. So if I want to simulate lipi

[gmx-users] forcefield validation

Dear gms-users, I have a fundamental question to put forward. If I want to construct a forcefield for an organic molecule of middle size,which has about 100 atoms, how can I prove that my forcefield for this molecule is correct? Althouth we can get ffgmx itp files from prodrg server, can we be s

[gmx-users] extract coordinates of selected atoms

Dear gms-users,if I want to extract coordinates of selected atoms changing with time,what should I do? I have seen in manual 3.2 page 167 that g_coord could do this kind of job, however, I can't find this programm in gromacs.Is there any other method? Thanks in advance.__