On Mon, May 14, 2012 at 3:55 PM, Xin Geng <xingeng2011.berkeley.edu> wrote:
>
>
> Dear all,
>
> I want to implement a solvation energy function
> HPMF(Hydrophobic Potential of Mean Force[1])in Amber in order to use
> calculate thermodynamics integration of Amber+GB+HPMF. I wrote a program to
> implement HPMF. I enclosed my program to this email.
>
> However I have
> trouble in compiling my program with the Amber package. So, I want to ask
> what modification I should to do with Amber Package to call the subroutines
> of my program.
>
>From what I can tell, you wrote a module. A couple comments. Include the
dprec.h header (you seem to have done this already, but look at other
source files to see how this header is included -- i.e. #include
"../include/dprec.fh")
This header defines a macro _REAL_ which you should use to define all
floating point data types (don't use real). This really only works with
double precision at this point. I think this is safer than using "real"
and "real*8" like you do...
Afterwards, make sure your source code file is in $AMBERHOME/src/sander,
then run the command "make depend" in order to update the dependencies.
Other than these comments, I think you would need to provide details about
exactly what you did and what error messages you got.
HTH,
Jason
P.S. -- you should also tell us what version of Amber you are trying to add
this to, since the exact instructions depend on that version.
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
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Received on Mon May 14 2012 - 17:30:03 PDT
