[AMBER] which part of source code implementing GB/SA simulations?

From: Xin Geng <xingeng2011.berkeley.edu>
Date: Tue, 14 Aug 2012 20:42:10 -0700

Dear all,

I want to read the source code for GB/SA simulations and
find file egb.f. In the subroutine egb(x,f,...,...), I find the "if(gbsa ==
2) then " and "if (gbsa ==1) then" . I think they are use to control
different models. Now what I want to do is to add another "if" sentence to
use another model, e.g. "if (gbsa == 3) then call XXX"(XXX is the
subroutine for my model). But when I change the code it seems nothing
happens. For example, I add "esurf = 1.0d0" after "# include 'gbsa.h'",but
when I run "minimization", the result shown in "mdinfo" is the same as
before.(Actually, no matter what I add to change the value of esurf and
totsasa after "# include 'gbsa.h'" , the value of "esurf" shown in "mdinfo"
is the same.) My input file "min.in"for minimization is as follows:

cat <

 minimize structure





igb=5, gbsa=1


">So, I want to know if I want to add another
model by using it when "gbsa =3 " in input file of minimization, which part
of source code I should change? Thanks, Xin

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Received on Tue Aug 14 2012 - 21:00:02 PDT
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