<html>
<blockquote type=cite class=cite cite><font size=2>I am trying to prepare
the structure for MD run in vacuum and use steep algorithm. But the EM
calculation repeatedly ends with <br>
'did not converge' message. What do you offer for this
situation?</font></blockquote><br>
That is not necessarily an issue. What has the forces and energy of
the system done? In my experience, with a substantial amount of
water in the box energies of <10^-4 are sufficient for things to go
smoothly. For the limited number of cases where I have done it with
no water present, even values of the order of 10^4 are fine. It
just depends on what the molecules are made up of.<br><br>
Whether it converges or not depends on the tolerance that you set for
it. If the tolerance is too tight, then it wont reach it.
When you move to the next stage you will soon tell if the energy
minimisation is sufficient or not.<br><br>
<font size=2>Catch ya,<br>
</font><x-sigsep><p></x-sigsep>
<b>Dr. Dallas Warren<br>
</b><i>Research Fellow<br>
</i>Department of Pharmaceutical Biology and Pharmacology<br>
Victorian College of Pharmacy<br>
Monash University<br>
381 Royal Parade<br>
Parkville VIC 3010<br>
<font color="#0000FF"><u>dallas.warren@vcp.monash.edu.au<br>
</u></font>+61 3 9903 9076</html>