[gmx-users] Configuration of Gaussian for QM/MM

yoochan,myung myc14 at kangwon.ac.kr
Fri Jan 15 06:26:34 CET 2010


I'm trying to setup QM/MM for Gaussian03. 


I refer the upper links, but I still can not understand.

======roadmap.pdf (page 6) ========

modified subroutines in l701

• oneeli 

added an extra argument to Oneeli() for the forces on the point charges
subroutine Oneeli(...,FCh)

added to the declaration section
Real*8 FCh(*)

added an extra argument to all PrsmSu() function calls

======roadmap.pdf (page 6) ========

gau-fsplit -e d1e l701.F ; works fine

gau-fsplit -e oneeli l701.F ; no works.

So, I do job on l701.F and I can't find 'subroutine Oneeli ()' either Prsmsu ()' in l701.F.

Is there any misunderstand about instruction ?



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