Re: [gmx-users] How to install a new force-field?

Hi, Check: $GMXLIB/share/gromacs/top Sent from my iPhone > On Dec 23, 2018, at 20:16, ZHANG Cheng <272699...@qq.com> wrote: > > Hi Justin, > > > I can use the new force field if I put it under the working directory. > > > You also mentioned that I can put it under $GMXLIB. However, I

Re: [gmx-users] How to install a new force-field?

Hi Justin, I can use the new force field if I put it under the working directory. You also mentioned that I can put it under $GMXLIB. However, I could not find it when the ff is put at /home/lanselibai/Cheng/gromacs-2018.1/build/src/gromacs/gmxlib/charmm36-nov2018.ff So what is the

Re: [gmx-users] How to install a new force-field?

Thank you very much! I got it now! Cheng -- Original -- From: "ZHANG Cheng"<272699...@qq.com>; Date: Sun, Dec 23, 2018 10:54 PM To: "gromacs.org_gmx-users"; Subject: Re: How to install a new force-field? Thank you Justin. Do you know how to use the

Re: [gmx-users] How to install a new force-field?

On 12/23/18 9:54 AM, ZHANG Cheng wrote: Thank you Justin. Do you know how to use the "define = -DUSE_OLD_C36" as shown on http://mackerell.umaryland.edu/charmm_ff.shtml#gromacs Yes, because it was my idea to implement it :) I want to make sure the CHARMM36m is used instead of CHARMM36.

Re: [gmx-users] How to install a new force-field?

Thank you Justin. Do you know how to use the "define = -DUSE_OLD_C36" as shown on http://mackerell.umaryland.edu/charmm_ff.shtml#gromacs I want to make sure the CHARMM36m is used instead of CHARMM36. -- Original -- From: "ZHANG Cheng"<272699...@qq.com>;

Re: [gmx-users] How to install a new force-field?

On 12/23/18 9:38 AM, ZHANG Cheng wrote: Dear Gromacs users, In the pdb2gmx command, we are asked to select the force field to simulate our protein system. I am told that a99SB-disp and CHARMM36m are better force-field for the proteins. But both of them are not the default ones. Can I ask

[gmx-users] How to install a new force-field?

Dear Gromacs users, In the pdb2gmx command, we are asked to select the force field to simulate our protein system. I am told that a99SB-disp and CHARMM36m are better force-field for the proteins. But both of them are not the default ones. Can I ask 1) What is the latest officical website to

[gmx-users] Heavyh for ligand

Hello I am interested in running a simulation of protein-ligand complex to assess their stability and using the Hydrogen Mass Repartitioning technique. I am doing so by using the "-heavyh" option of pdb2gmx. the option will "increase the hydrogen-mass