Thanks for the quick reply. Isn’t the implicit solvent evaluated at specific points in space? I was thinking of the xyz associated with those grid or cavity points at which the implicit solvent is evaluated, and the charges at those points. Or, are the implicit solvent models different in implementation than the picture I have from apparent surface charge or polarizable continuum models in QM calculations?
Asked another way, is there a way to save the representation of the implicit solvent as a charge distribution?
Best,
Matthew
> On Sep 6, 2021, at 5:44 AM, Carlos Simmerling <carlos.simmerling.gmail.com> wrote:
>
> *Message sent from a system outside of UConn.*
>
>
> Which coordinates do you mean? For the solvent there are no coordinates
> since it is implicit. You can save the solute coordinates in the restart
> file, and charges are in the prmtop. But maybe you meant something else...
>
> On Mon, Sep 6, 2021, 3:33 AM Matthew Guberman-Pfeffer <
> matthew.guberman-pfeffer.uconn.edu> wrote:
>
>> Dear Amber Community,
>>
>> Is there a way to print out the xyz coordinates and charges for an
>> implicit solvent?
>> I want to use that charge distribution in a subsequent QM level
>> calculation.
>>
>> Best,
>> Matthew
>> _______________________________________________
>> AMBER mailing list
>> AMBER.ambermd.org
>> https://nam10.safelinks.protection.outlook.com/?url=http%3A%2F%2Flists.ambermd.org%2Fmailman%2Flistinfo%2Famber&data=04%7C01%7C%7C7c6dd5edcda24f3c8a2108d9711b1ddc%7C17f1a87e2a254eaab9df9d439034b080%7C0%7C0%7C637665183548718910%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C1000&sdata=XNEJ79lBCeRnoS%2BOu6Z%2BUoHoC4X2IYQUQ84nIBjTIug%3D&reserved=0
>>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> https://nam10.safelinks.protection.outlook.com/?url=http%3A%2F%2Flists.ambermd.org%2Fmailman%2Flistinfo%2Famber&data=04%7C01%7C%7C7c6dd5edcda24f3c8a2108d9711b1ddc%7C17f1a87e2a254eaab9df9d439034b080%7C0%7C0%7C637665183548718910%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C1000&sdata=XNEJ79lBCeRnoS%2BOu6Z%2BUoHoC4X2IYQUQ84nIBjTIug%3D&reserved=0
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon Sep 06 2021 - 03:00:02 PDT
