[gmx-developers] Reaction field questions

Noel Carrascal noelcjr at hotmail.com
Wed Mar 4 00:13:00 CET 2015

hi again,
I am interested in the development of improved methods for long range electrostaticinteractions, and I started to look into the code for that.
When I looked into the file name corresponding to reaction field calculations 
It all seems correct and makes absolute sense except for two lines in the code that are inside the function "real RF_excl_correction," lines 133 and 134:
             129>  ener += qqA*(ek*norm2(dx) - ec);             130>  svmul(-2*qqA*ek, dx, df);             131>   rvec_inc(f[i], df);             132>   rvec_dec(f[k], df);             133>   rvec_inc(fshift[ki], df);             134>   rvec_dec(fshift[CENTRAL], df);
What is the physical significance of modifying df by fshift[ki] and fshift[CENTRAL]?I can't understand the need of modifying forces by these two terms, does the manualsays anything about this? if so, I missed it. please help.
Noel Carrascal,  		 	   		  
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-developers/attachments/20150303/fd3fb2ff/attachment.html>

More information about the gromacs.org_gmx-developers mailing list