You are right. I can save the prmtop file. Only not sure if the charge is
actually non-integral or not. I am checking the prmtop file carefully to
see the charges.
Thanks for your help.
Pradipta
> On Thu, Mar 08, 2007, Pradipta Bandyopadhyay wrote:
>>
>> But since, leap is complaining the charge of the perturbed state is
>> non-integral, I can't save the topology file.
>
> I don't understand this: leap might print a warning about charges, but
> that in
> itself would not keep it from saving a prmtop file.
>
> ...dac
>
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