[gmx-users] Merging two topology files

Yang Ye leafyoung81-group at yahoo.com
Fri Oct 14 10:48:43 CEST 2005

It will be not good in doing this. I am giving out opinion here here 
only for the concern of syntax correctness (Chap. 5 of manual).
Questions to ask:
1. are two FF have the same [defaults] section? If no, stop from here.
[ defaults ]
; nbfunc        comb-rule       gen-pairs       fudgeLJ fudgeQQ
  1             1               no              1.0     1.0
2. Prepare the topologies for two molecules independently.
3. Pick up everything you need for "ff1nb.itp", "ff1bon.itp", 
"ff2nb.itp", "ff2bon.itp" for the definition of your molecule. From atom 
type (.atp), bond, pair, dihedral, and improper (every section in 
topologies). This is going to be time consuming.

Naser, Md Abu wrote:

> Hi All,
> I have two topology files of two different force fields. I am having 
> problems with merging them. Can anyone advise me regarding the problem?
> With regards,
> Abu Naser
> School Of Life Sciences
> Heriot-Watt University
> Edinburgh
> EH14 4AS
> Email: mn2 at hw.ac.uk
> Phone: +44(0)1314518265
> Mobile:+44(0)7814877110
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