Hi Bill,
There are counterions between the solute and waters. In particular, I
used specific salt concentration to neutralize the system. So I have
more ions in the system. The three crystal waters are right after the ions.
When saveamberparm, leap automatically put all waters after solute+ions
even though crystal waters were first loaded together with solute using
loadpdb.
Thanks,
Qizhi
Bill Ross wrote:
>> RES 1 848
>> RES 937 939
>>
>> The first group is for solute. The second group is for three crystal water.
>>
>
> How did you get the xtal waters to come at the end?
> Usually it is solute followed by xtal waters (loadpdb of solute+h2o)
> followed by the ones that leap solvate adds.
>
> Bill
>
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Received on Tue Aug 10 2010 - 13:30:04 PDT
