|
|||||||||||||||||||||||||||||||||
AMBER Archive (2005)Subject: Re: AMBER: antechamber problems
From: Shulin Zhuang (shulin.zhuang_at_gmail.com)
Dear Wang,
You say that different algorithms were used to assign bond types in
I use RESP method to produce the prepi and frcmod file. In amber8, I
Both in amber7 and amber8, I perform the following procedure:
after generation of the Gauss output file(lig.out):
1. antechamber -nc -1 -o lig.ac -fo ac -i lig.out -fi gout -c resp
2. atomtype -i lig.ac -o lig_gaff.ac -p gaff
3. antechamber -fi ac -fo prepi -i lig_gaff.ac -o lig.prepi
4. parmchk -i lig.prepi -fi prepi -o frcmod
Is this procedure appropriate for amber8 too?
By the way, after generation the prepi and frcmod file, I use ff03
Because the SGI300 of our lab just has 4 cpu and the amber8 package is
Best regards
-- Shulin Zhuang Chemistry Department Zhejiang University PRC shulin.zhuang_at_gmail.com ----------------------------------------------------------------------- The AMBER Mail Reflector To post, send mail to amber_at_scripps.edu To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu
| |||||||||||||||||||||||||||||||||
|