<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:12pt"><div><span>Hi,</span></div><div><span><br></span></div><div>I am using the GBSA implementation in GROMACS for running implicit solvent MD simulations. Can someone clarify if the forces computed at each time step include the derivatives of the non-polar solvation energies (the surface-area dependent energy term)? </div><div><br></div><div>Best,<br>Hari</div><div><br></div><div>========================================<br></div><div>Hari Muddana</div><div>Postdoctoral Scholar<br>Gilson Group at UCSD</div><div>University of California San Diego</div><div>La Jolla, CA 92093</div><div>===========================================</div></div></body></html>