Hi guys, i'm working on binding energy of two proteins. I will try to use thermidynamic integration, but i'm afraid that this will take long time of computing, and I just reading and learning about TI or other methods for free energy calculation, so this will be a long time project<br>
<br>However, while I try to put the MD to work for this methods, i need to know if there is another, maybe not very accurated, energy parameter, derived from GROMACS MD to take into account before the TI attemp. <br><br>I'll wait for your suggestions<br>
Thanks <br><br><br><br>Felipe Villanelo Lizana<br>Laboratorio de Biología Estructural y Molecular (BEM)<br>Universidad de <span style="border-bottom: 1px dashed rgb(0, 102, 204); cursor: pointer;" class="yshortcuts" id="lw_1246640830_0">Chile</span><br>