On Wed, Mar 05, 2014, 闫玉娜 wrote:
> I have use xleap to produce a small molecular of 'ch3cn',and I want to use
> antechamber to produce the prmtop file. I don't know how to correct it. Can
> you help me to resolve it ? Thank you very much
>
> Leapin：
> source leaprc.ff99SB
You need to put "source leaprc.gaff", not leaprc.ff99SB here.
> When I use gv and antechamber to produce the molecular of ‘ch3cn' ,it
> can't be recognized by autodock.
No clue here about that one. But I'm sure you'll need to give more details
for anyone to be able to help: what files and commands did you give to
autodock? What was the error message? (But it is almost certainly better to
ask this question of the autodock folks themselves....)
...dac
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Received on Wed Mar 05 2014 - 05:30:04 PST
