Yes, that worked! Why? Should I leave the increased settings you mentioned?
Best,
Matthew
> On Jan 2, 2024, at 11:44 AM, Vinicius Cruzeiro (Vinny) <vcruzeiro.architecttherapeutics.com> wrote:
>
> *Message sent from a system outside of UConn.*
>
> Just for testing purposes, try using the following and see if the calculations goes through:
>
> &CNSTPHE_LIMITS
> ntres=273, maxh=5, natchrg=273, ntstates=273
> /
>
> VinÃcius Wilian D. Cruzeiro, PhD
> Scientist II, Computational Chemistry
> Architect Therapeutics
> Twitter: .vwcruzeiro
> From: Matthew Guberman-Pfeffer via AMBER <amber.ambermd.org>
> Sent: Tuesday, January 2, 2024 5:36 AM
> To: AMBER Mailing List <amber.ambermd.org>
> Subject: [AMBER] CpHMD, Amber22, MAX_TITR_RES overflow
>
> Dear Amber Community,
>
> I sent this question a few days ago, but presume it was missed because of new year celebrations!
>
> I am getting overflow in the MAX_TITR_RES variable when trying to run a CpHMD simulation with pmemd.cuda using Amber22.
> It appears that constantpH.F90 is falling back to the hard-coded defaults because it is not reading the following from the top of my cpin file:
>
> &CNSTPHE_LIMITS
> ntres=66, maxh=5, natchrg=273, ntstates=15
> /
>
> But I do not know why constantpH.F90 is failing to read this section. How can I fix this error?
>
> I see the following in constantph.F90:
>
> Best,
> Matthew
>
>
>
>
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org <mailto:AMBER.ambermd.org>
> https://nam10.safelinks.protection.outlook.com/?url=http%3A%2F%2Flists.ambermd.org%2Fmailman%2Flistinfo%2Famber&data=05%7C02%7Cvcruzeiro%40architecttherapeutics.com%7C27518357bdac401b9b0908dc0b97eff9%7C2443aafdae8c417b8e9f735b633fca8a%7C0%7C0%7C638397994407893326%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7C&sdata=yQn%2BjoYGaYpi%2B%2FTIPF6TCMTqoeR0%2FSO9DjNxzFVTGUE%3D&reserved=0 <https://nam10.safelinks.protection.outlook.com/?url=http%3A%2F%2Flists.ambermd.org%2Fmailman%2Flistinfo%2Famber&data=05%7C02%7Cmatthew.guberman-pfeffer%40uconn.edu%7C316aa2bb115a4203d84008dc0bb21b15%7C17f1a87e2a254eaab9df9d439034b080%7C0%7C0%7C638398106787817099%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7C&sdata=bcnr4orhx04m%2BICk6ALkp2w7t6iNZyIqFIPSLlxzTpM%3D&reserved=0>
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Tue Jan 02 2024 - 10:00:02 PST
