Hi,
try the following:
tleap -f test.lrc
and
sleap -f test.lrc
Sincerely,
Wei
On Jan 29, 2009, at 9:24 AM, sarvin moghaddam wrote:
> 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 - 01:37:23 PST
