Dear all<br>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:<br>J Comput Chem 18:1955-1970 1997<br>J Comput Chem 23:1416-1429 2002 <br>which i did was reasonable?<br><br>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?<br><br>please give me some advice, thank you very much!<br><br><br><!-- sign --><br>Shanghai Institute of Organic Chemistry<br>Computational Chemistry Lab<br><br><!-- footer --><br><br><br>
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