Mark wrote:<br> > xiao shijun wrote:<br><div style="margin-left: 40px;">
>> Hi everyone,<br>
>> Recently, I met a problem on the force-field. I am doing something<br>
>> on the calcium carbonate, and want to simulation it with gromacs.<br>
>> The shell model for oxygen has been emploied in my system. When I<br>
>> considered the non-boned potential associated with interactions between<br>
>> atoms<br>
>> in the same CO3 group, I only need to take O-O buckingham interaction<br>
>> into account, but any electric interaction. How could I realize that in<br>
>> my .top file.<br>
>> First, I tried to use [pairs] to eliminate electric interaction, but<br>
>> I can't add the buckingham interaction of O-O because there is no<br>
>> buckingham<br>
>> options for LJC14. I want to know if anyone of you have such the<br>
>> experience. Thanks!!<br></div>
<br> >Usually you would not define a nonbonded interaction for atoms that are<br> >so close together, since their interaction should be able to be modelled<br> >adequately with the C-O bond and O-C-O angle (and perhaps with CHARMM,<br>
>an interaction harmonic the O-O distance as a Urey-Bradley term).<br> <br> Thanks for Mark's suggestion. But I want to reproduce the simulation from the other paper,<br> The paper describe the force-field that O-O nonbonded interaction in the same carbonate should be considered.<br>
In addition to that, I can't use buckingham potential in [pairs], even choose funct = 2. I am wondering<br> if I want to describe 1-4 interaction by Buckingham, what could I do? <br><br> BEST<br><br> Shijun XIAO<br>