Re: [gmx-users] Required help in topology making

2009-07-29 Thread Mark Abraham
supti mukherjee wrote: Dear All I have a protein where one residue ( Lysine ) is making a covalent bond with the cofactor Pyridoxal phosphate. I have created other parameters of heteroatom PLP through PRODRG and manual checking. But I am not sure how to include the parameters for the

[gmx-users] Required help in topology making

2009-07-28 Thread supti mukherjee
Dear All I have a protein where one residue ( Lysine ) is making a covalent bond with the cofactor Pyridoxal phosphate. I have created other parameters of heteroatom PLP through PRODRG and manual checking. But I am not sure how to include the parameters for the "imine" bond ( C=N bond