Votca compatibility in GROMACS

[Gangotree Rai]

Dear Sir,

I am new to this VOTCA field and am trying to learn through the VOTCA manual and its tutorial. My basic doubt is whether I can use VOTCA in the GROMACS 2020 version or not since VOTCA simulations are carried out with the tabulated function (potential). If not, then please suggest which GROMACS version is compatible with VOTCA.

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Thank you

Warm Regards

Gangotree Rai

PhD | Chemical Engineering

Macromolecular Modeling and Simulation Laboratory

Indian Institute of Technology Madras (IITM)

Chennai 600036, Tamil Nadu, India

Ph: (O) +91-731-857-5569 (Call) | +91-876-574-7978 (w)

Sender notified by Mailtrack

06/18/23, 09:02:49 AM

[Christoph Junghans]

On Sat, Jun 17, 2023 at 9:38 PM Gangotree Rai <gangot...@gmail.com> wrote:

Dear Sir,

I am new to this VOTCA field and am trying to learn through the VOTCA manual and its tutorial. My basic doubt is whether I can use VOTCA in the GROMACS 2020 version or not since VOTCA simulations are carried out with the tabulated function (potential). If not, then please suggest which GROMACS version is compatible with VOTCA.

You need to use gromacs-2019! gromacs-2020 dropped the tabulated potential feature and it hasn't been re-implemented since (see https://gitlab.com/gromacs/gromacs/-/issues/1347 and https://gromacs.bioexcel.eu/t/reimplementing-user-table-potential-feature/6266).

Christoph 

--

Thank you

Warm Regards

Gangotree Rai

PhD | Chemical Engineering

Macromolecular Modeling and Simulation Laboratory

Indian Institute of Technology Madras (IITM)

Chennai 600036, Tamil Nadu, India

Ph: (O) +91-731-857-5569 (Call) | +91-876-574-7978 (w)

Sender notified by Mailtrack

06/18/23, 09:02:49 AM

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Christoph Junghans
Web: http://www.compphys.de

[Gangotree Rai]

---------- Forwarded message ---------
From: Gangotree Rai <gangot...@gmail.com>
Date: Sun, 18 Jun 2023 at 22:31
Subject: Re: Votca compatibility in GROMACS
To: Christoph Junghans <jung...@votca.org>

Thanks for your kind reply.

Can I use the gromacs 2018.8 with tabulated function?

06/18/23, 11:22:17 PM

[Christoph Junghans]

On Sun, Jun 18, 2023 at 11:01 AM Gangotree Rai <gangot...@gmail.com> wrote:

Thanks for your kind reply.

Can I use the gromacs 2018.8 with tabulated function?

Technically yes, but in the latest version of VOTCA we removed support for gromacs versions before 2019.

In VOTCA-2022 it should still work.

On Sun, Jun 18, 2023, 21:50 Christoph Junghans <jung...@votca.org> wrote: