Hi Dan,
Thanks for your response.
Best regards,
Sahar
Get Outlook for iOS<
https://aka.ms/o0ukef>
________________________________
From: Daniel Roe <daniel.r.roe.gmail.com>
Sent: Tuesday, July 20, 2021 8:43:40 AM
To: AMBER Mailing List <amber.ambermd.org>
Subject: Re: [AMBER] adding counterions in cpptraj
Hi,
No. While there are some commands that are related to modifying
systems, Cpptraj is really just for trajectory processing/data
analysis. I think if I started adding general system preparation
commands I'd be asking for a lot of trouble :-). Not that I haven't
been tempted at times...
-Dan
On Mon, Jul 19, 2021 at 4:48 PM Rohanizeidanlou, Sahar
<srohani3.calstatela.edu> wrote:
>
> Hello Amber Team,
>
> Is there anyway to add counterions in cpptraj to make the net charge zero? I know tleap has good functions to accomplish this, but I was wondering if there's an easier way to do this in cpptraj directly.
>
> Thanks for your support in advance.
>
> Best regards,
> Sahar
> _______________________________________________
> 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%7Csrohani3%40calstatela.edu%7C0744084a9192476ea84508d94b95326e%7Cce8a2002448f4f5882b1d86f73e3afdd%7C0%7C0%7C637623926439033584%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000&sdata=mUn6EkgFzQGmh6Et5FFn4kw6FiFyguaXNyVSQcRjRK0%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%7Csrohani3%40calstatela.edu%7C0744084a9192476ea84508d94b95326e%7Cce8a2002448f4f5882b1d86f73e3afdd%7C0%7C0%7C637623926439038576%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000&sdata=p1men7nR38N%2BzX365nCXhHNnPGT1w4gJgJvrvkiNRTI%3D&reserved=0
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Tue Jul 20 2021 - 12:00:02 PDT
