From: Francesco Pietra (chiendarret_at_gmail.com)
Date: Sun Jul 05 2020 - 09:27:40 CDT
Thanks a lot for the gift.
I am the first time at nonaqueous solvents, for QM-MM with small organic
molecules cgenff for charmm36. Is any special flag with methanol for MD
equilibration and QM-MM?
francesco
On Sun, Jul 5, 2020 at 6:06 AM Josh Vermaas <joshua.vermaas_at_gmail.com>
wrote:
> Or if you don't care that it isn't a library, here is my methanol box.
>
> -Josh
>
> On Sat, Jul 4, 2020 at 11:57 PM Josh Vermaas <joshua.vermaas_at_gmail.com>
> wrote:
>
>> Not that I'm aware of. I've got scripts to build initial boxes that need
>> to be equilibrated. Usually doesn't take more than a nanosecond to get to a
>> consistent density. Would that work for you?
>>
>> Josh
>>
>> On Sat, Jul 4, 2020, 10:48 AM Francesco Pietra <chiendarret_at_gmail.com>
>> wrote:
>>
>>> Hello
>>> There are exhaustive indications on this forum how to prepare
>>> equilibrated boxes of organic solvents for NAMD with CHARMMFF. However, to
>>> avoid duplication of efforts, I am looking for a library of already
>>> equilibrated boxes, in particular of methanol. To be used with CGenFF not
>>> for biopolymers.
>>>
>>> Thanks for advice
>>> francesco pietra
>>>
>>
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