[gmx-users] Questions about opls-aa force field for gromacs

[zjim]

Dear all
I am a gromacs user and i was trying to add some parameters for sugar to the opls-aa force field parameters which you provided on the gromacs web site. the parameters added are mainly base on two papers as follow:
J Comput Chem 18:1955-1970  1997
J Comput Chem 23:1416-1429  2002 
which i did was reasonable?

another question is how to edit the glucose monomer "residue topology" in the .rpt file. It is not a problem for editing the whole glucose topology, yet for the glucose monomer is a part of glucose molecule and is jointed between the preceding and next monomers.I don't know how to describe the joint atom as well as the angle and torsion involved it. i examined the animo acid monomers "residue topology" for they also joint one by one. i found the "-C" and "+N" may be taken as joint atom. Does that suit for glucose monomer "residue topology" also and how to do it?

please give me some advice, thank you very much!



Shanghai Institute of Organic Chemistry
Computational Chemistry Lab
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