[AMBER] Problem related with umbrella sampling

From: Sindrila Dutta banik <sindrila.duttabanik.yahoo.com>
Date: Fri, 8 Feb 2013 19:20:13 +0800 (SGT)

Dear all,

I want to do umbrella sampling for a proton transfer process. I want to consider the reaction coordinate as a combination of two variables (difference between breaking bond and forming bond). I want a gradual change in this variable, like
 
breaking bond length         forming bond length   RC
13.5-2.5
1.53.0-1
2.02.5 -0.5
2.52.00.5
31.51.5
3.512.5

But I could not understand what would be the corresponding input file for the same in "type" section under &wt namelist. Is the type would be 'LCOD' or two distance under two name list section?  How to write corresponding DISANG file? 

  with best regards
sindrila
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Received on Fri Feb 08 2013 - 03:30:02 PST
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