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<DIV><FONT face=Arial size=2>Dear All,</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>I have two basic questions regarding membrane
protein simulation. First regarding Semiisotropic pressure coupling (NPAT) and
second regarding comm_grpp (VCM).</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>1) If I want to use NPAT ensemble (x/y dimensions
of bilayer to be fixed) then is following the correct way to
define?</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial
size=2>Pcoupl
=
Berendsen<BR>Pcoupltype
=
semiisotropic<BR>tau_p
= 2.0 2.0
<BR>compressibility =
0
4.5e-5<BR>ref_p
= 1.0 1.0</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>2) I want to remove center of mass translation so
in following which one is better?</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2> a)
comm_mode
= Linear<BR>
nstcomm
= 1<BR>
comm_grps
= Protein_POP ; (both protein and lipid are together)</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2> b)
comm_mode
= Linear<BR>
nstcomm
= 1<BR>
comm_grps
= Protein POP ; (protein and lipid separately)</FONT></DIV>
<DIV><FONT face=Arial size=2> </DIV>
<DIV><BR></DIV></FONT>
<DIV><FONT face=Arial size=2>Thanks a lot</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>Best Regards,</FONT></DIV>
<DIV><FONT face=Arial size=2>Alok</FONT></DIV></BODY></HTML>