Hi,
you might want to give a look at
http://pubs.acs.org/doi/abs/10.1021/ct400045d
Best regards
Alessandro
Il 08/04/2016 06:14, 楊承翰 ha scritto:
> Dear Amber users,
>
> I am trying to calculate the binding energy and keeping explicit water
> molecules with MMPBSA( amber14 and ambertools15 ).
>
> I keep running into the error as below,
>
> “ CalcError: /opt/amber14/bin/cpptraj failed with prmtop
> 2HIM-asp-active-1-loop-m-cp-w.prmtop! “
>
>
> I looked for an error in the _MMPBSA_complex_gb.mdout.0 file
>
> “ VDWAALS = -nan EEL = -nan EGB = -nan”
>
>
> Does anyone have the tutorial or scripts for calculating the binding energy
> and keeping explicit water molecules with MMPBSA.
>
> Thank you very much in advance for the help,
>
> Cheers,
> Cheng-Han Yang
> PhD student , Department of Chemistry
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--
Alessandro Contini, PhD
Dipartimento di Scienze Farmaceutiche
Sezione di Chimica Generale e Organica "A. Marchesini"
Via Venezian, 21 20133 Milano
tel. +390250314480
e-mail alessandro.contini.unimi.it
skype alessandrocontini
http://www.scopus.com/authid/detail.url?authorId=7003441091
http://orcid.org/0000-0002-4394-8956
http://www.researcherid.com/rid/F-5064-2012
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Received on Fri Apr 08 2016 - 06:00:04 PDT
