From: Chen, Zhihong (chenz2) (chenz2_at_mail.uc.edu)
Date: Tue Sep 07 2010 - 15:49:04 CDT
Doese someone know that in NAMD is the self correction term of pair interation for charged system inclued in PME code or not?
I calculated the ewald energy interation between ion and waters with my code(including the self correction term å/(2L)*q^2) In tinker , but when I calculated it in NAMD using pair interation, I got an average number which has a 25kcal/mol difference from what i got in tinker. That number is around the value of the self correction term å/(2L)*q^2. Anyone know about it or how to check the code of pme in namd?
This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 05:23:13 CST