ustin Lemkul
To: gmx-us...@gromacs.org
Subject: Re: [gmx-users] GROMACS mdp file for doing a single point
energy after acpype conversion
Message-ID: <28a2dc8e-20e9-abee-4b10-0f3cceb4f...@vt.edu>
Content-Type: text/plain; charset=utf-8; format=flowed
On 4/23/20 5:42 AM, ABEL Stephane wrote:
On 4/23/20 5:42 AM, ABEL Stephane wrote:
Deal all,
I am using acpype to convert a set of glycolipids modeled with the GLYCAM06
force fiedl into the GROMACS format. acpype works well for this task. But I
would like to check if the conversion is correctly done by performing single
point
Deal all,
I am using acpype to convert a set of glycolipids modeled with the GLYCAM06
force fiedl into the GROMACS format. acpype works well for this task. But I
would like to check if the conversion is correctly done by performing single
point energy (SPE) calculations with Amber and
