AMBER Archive (2009)

Subject: [AMBER] reg-TMD

From: balaji nagarajan (balaji_sethu_at_hotmail.com)
Date: Tue Apr 28 2009 - 10:23:34 CDT

Dear Amber ,

Thank you
Dr. Ccarlos Simmerling
and Shaowen

I have solved my problem , now the Tmd in explicit water in going
good ,

the problem is with the parameter file , it has been corrected

i need another clariffication regarding the
weighting option

I gave a force and after some time the rmsd is not changing its going at a constant value
if i give the greater force i can not view the transition clearly because it moves from one structure to the other in
a rapid manner ,

is there any option to change the weight after some time during the run
like changing both force and the weighting option ,
/
&wt
 TYPE='TGTRMSD', istep1=1, istep2=1000000,
 value1 = 16.00, value2 = 8.00,

/
&wt
TYPE='TGTRMSD', istep1=1000000, istep2=2000000,
 value1 = 8.00, value2 =1.00,

/

or is there any way to fix this problem .,

balaji
UOM
 

_________________________________________________________________
How fun is this? IMing with Windows Live Messenger just got better.
http://www.microsoft.com/india/windows/windowslive/messenger.aspx_______________________________________________
AMBER mailing list
AMBER_at_ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber