Thanks a lot to all for the comments and suggestions!
Best,
Fabian
Fabian Glaser PhD
Bioinformatics Knowledge Unit - BKU
The Lorry I. Lokey Center for Life Sciences and Engineering
Technion - Israel Institute of Technology, Haifa, Israel
Web
https://lokey.technion.ac.il/bioinformatic-knowledge-unit/
Tel +972 (0) 4 8293701
> On 30 Jun 2020, at 4:30, David A Case <david.case.rutgers.edu> wrote:
>
> On Mon, Jun 29, 2020, David Case wrote:
>>
>> I think we have to follow Dan's advice, and construct a
>> leaprc.water.opc3 file that does the right thing. But we might want to
>> wait to look at the newly optimized ion parameters ....
>
> Ouch...my big mistake, since I should have known this. The new ion
> parameters were developed by Zhen Li, Lin Frank Song, Pengfei Li, and
> Kennie Merz.
>
> Hoping that these authors will get us updated leaprc.water.xxxx files
> soon, especially for OPC.
>
> ....dac
>
>
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Received on Tue Jun 30 2020 - 01:30:04 PDT
