<!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.0 Transitional//EN">
<HTML><HEAD>
<META content="text/html; charset=gb2312" http-equiv=Content-Type>
<META content="MSHTML 5.00.2920.0" name=GENERATOR></HEAD>
<BODY bgColor=#e7e7e7><FONT face=宋体>
<DIV>
<TABLE border=0 cellPadding=0 cellSpacing=0 height="100%" width="90%">
<TBODY>
<TR>
<TD align=left vAlign=top>
<DIV>
<DIV>
<TABLE border=0 cellPadding=0 cellSpacing=0 height="96%" width="96%">
<TBODY>
<TR>
<TD align=left height=30 vAlign=top><FONT face=宋体>
<TABLE border=0 cellPadding=0 cellSpacing=0 height="100%"
style="HEIGHT: 389px; WIDTH: 458px" width="90%">
<TBODY>
<TR>
<TD align=left vAlign=top>
<DIV><FONT size=2><FONT face=宋体>Dear <SPAN
id=_FoxToName>gmx-users</SPAN>,</FONT></FONT></DIV>
<DIV><FONT face=宋体 size=2> I want to perform a MD with
simulated annealing.But i don't know how to use the parameters
in .mdp file(e.g. cooling down from 500k to 100k).It seems
to only have a parameter that cooled down to
0K,Zero_temp_time. How to control the system to cool down to
100K?</FONT></DIV>
<DIV> <FONT size=2>Could anyone give me some suggestions?
Thank you very much!</FONT></DIV>
<DIV><FONT size=2> Below is my .mdp file:</FONT></DIV>
<DIV> </DIV>
<DIV><FONT
size=2>title
=
Yo<BR>cpp
=
/lib/cpp<BR>define
= -DFLEX_SPC </FONT></DIV>
<DIV><FONT
size=2>constraints
=
all-bonds<BR>integrator
=
md<BR>dt
= 0.002 ; ps
!<BR>nsteps
= 1000000 ; total 100
ps.<BR>nstcomm
=
1<BR>comm_grps
= Protein
<BR>nstxout
=
500<BR>nstvout
=
1000<BR>nstfout
=
500<BR>nstlog
=
500<BR>nstenergy
=
500<BR>nstlist
=
10<BR>ns_type
=
grid<BR>coulombtype
=
PME<BR>rlist
=
0.9<BR>rcoulomb
=
0.9<BR>rvdw
= 0.9<BR>fourierspacing
=
0.12<BR>pme_order
=
4<BR>optimize_fft
= yes<BR>; Berendsen temperature coupling is on in two
groups<BR>Tcoupl
=
berendsen<BR>tc-grps
= Protein SOL
<BR>tau_t
= 0.1 0.1
<BR>ref_t
= 500 500 <BR>;
Energy
monitoring<BR>energygrps
= Protein SOL <BR>; Pressure coupling is
on<BR>pcoupl
=
berendsen<BR>pcoupltype
=
isotropic<BR>tau_p
= 1<BR>compressibility =
4.5e-5<BR>ref_p
= 1.0<BR>; Generate velocites is on at 500
K.<BR>gen_vel
=
no<BR>gen_temp
=
500.0<BR>gen_seed
= 173529</FONT></DIV>
<DIV><FONT size=2>;simulated annealing</FONT></DIV>
<DIV><FONT
size=2>annealing =yes</FONT></DIV>
<DIV><FONT size=2>zero_temp_time
=1400</DIV></FONT>
<DIV><FONT face=宋体 size=2></FONT> </DIV>
<DIV><FONT face=宋体 size=2></FONT> </DIV>
<DIV><FONT face=宋体 size=2>Cheers, </FONT></DIV>
<DIV>
<DIV><FONT face=宋体>
<DIV><FONT size=2><FONT face=宋体>Weihua Li<BR></FONT><FONT
face=宋体><A
href="mailto:whli@mail.shcnc.ac.cn">whli@mail.shcnc.ac.cn</A></FONT></FONT></DIV>
<DIV><FONT face=宋体><FONT
size=2>2003-03-13</FONT></FONT></DIV><FONT
size=2> </FONT></FONT></DIV></DIV></TD></TR></TBODY></TABLE></FONT></TD>
<TD align=left vAlign=top
width=100><BR><BR><BR></TD></TR></TBODY></TABLE></DIV></DIV></TD></TR></TBODY></TABLE></DIV></FONT></BODY></HTML>