[gmx-users] quasi-harmonic entropy calculation

Hello @all, Myself Nivedita Rai doing Ph.D. in Bioinformatics from Pondicherry University (India). I need the correct script to calculate the entropy. If possible kindly sent me the script. -- Thanks and regards Nivedita Rai PhD in Bioinformatics Centre

[gmx-users] Fwd: umbrella sampling

-- Forwarded message -- From: Nivedita Rai <bioinfonive...@gmail.com> Date: Fri, Sep 8, 2017 at 9:39 PM Subject: umbrella sampling To: gromacs.org_gmx-users@maillist.sys.kth.se Dear gromacs developers, I am trying to implement umbrella sampling in my work but instead of di

[gmx-users] umbrella sampling

please guide me or send me any article which i can refer for my objective. -- Thanks and regards Nivedita Rai PhD in Bioinformatics Centre for Bioinformatics Pondicherry University, Pondicherry (605014), INDIA -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org

[gmx-users] Fwd: protein-ligand complex simulation

already posted this question twice. hope this time I will get the reply. -- Thanks and regards Nivedita Rai PhD in Bioinformatics -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http

[gmx-users] Protein-ligand complex simulation

it? -- Thanks and regards Nivedita Rai PhD in Bioinformatics Centre for Bioinformatics Pondicherry University, Pondicherry (605014), INDIA -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http

[gmx-users] Protein-complex simulation

it? -- Thanks and regards Nivedita Rai PhD in Bioinformatics Centre for Bioinformatics Pondicherry University, Pondicherry (605014), INDIA -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http

Re: [gmx-users] gromacs.org_gmx-users Digest, Vol 153, Issue 12

Dear User, while production run im getting two notes such as: NOTE 1 [file topol.top]: The largest charge group contains 11 atoms. Since atoms only see each other when the centers of geometry of the charge groups they belong to are within the cut-off distance, too large