Hi,
When I use the script below:
source leaprc.gaff
m = loadmol2 test.mol2
saveamberparm m test.top test.xyz
and
save it as test.lrc, then
tleap < test.lrc
I get:
*
*** Error: getline(): not interactive, use stdio.
*I really appreciate if let me know if the source of the error!
Thank in advance,
Sarvin*
*
Wei Zhang wrote:
> Hi,
>
> No, you cannot do that. You must go through leap (tleap or sleap).
>
> 1. you can use antechamber to generate a mol2 file
>
> antechamber -i test.mol -fi mol -o test.mol2 -fo mol2
>
> the generated mol2 file will have charge amber and atom type
>
> 2. use leap to load the generated mol2 file, and generate top file
> you need write a script like the following:
>
> source leaprc.gaff
> m = loadmol2 test.mol2
> saveamberparm m test.top test.xyz
>
> save it as test.lrc, then
>
> sleap < test.lrc
>
> Sincerely,
>
> Wei
>
>
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Received on Fri Jan 30 2009 - 01:37:10 PST
