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
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Fri Feb 08 2013 - 03:30:02 PST
