<div dir="ltr">Hi everyone,<br><br>I have been experimenting with modifying the do_md integrator in Gromacs 5.0. If I keep the function do_md intact and only change its name to do_somethingelse (and update the enum list for the integrators as well, etc.) and then I specify the integrator in the mdp file to be 'somethingelse'. This technically works *but* in NVT simulations I realized that after some time has passed, the temperature of the system is slowly but steadily increasing. The thermostat is not working properly. Any ideas why?<br><br>Thanks!<br clear="all"><div><div class="gmail_signature"><div dir="ltr"><div><font face="georgia, serif"> <br></font><font color="#888888"><span style="font-size:13px;background-color:rgb(255,255,255)"><div style="font-family:arial,sans-serif"><b style="color:rgb(7,55,99);font-family:'trebuchet ms',sans-serif;font-size:small">Andrew Abi-Mansour</b><font face="georgia, serif"><br></font></div></span></font></div></div></div></div>
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