[gmx-users] localp

[Jose Javier Lopez Cascales]

Hi Guys,

May anyone tell me how to calculate the local pressure in a lipid
bilayer using Gromacs?
In this context, I knew about the existence of g_localp, but it is
missed in the new versions of Gromacs.
 
In addition, is it possible to extract the force tensor Fij for all the
atom pairs of a certain system from the simulated trajectory?

Thank you very much in advance for your assistance,

Javier

-- 

Dr. Jose Javier Lopez Cascales
Profesor Titular de Universidad
Grupo de Bioinformatica y Macromoleculas (BioMac)
Area de Quimica Fisica
Universidad Politecnica de Cartagena
Campus de Alfonso XIII, Aulario II
30203 Cartagena, Murcia
Spain
 
Phone: +34-968-325567
Fax..: +34-968-325931
Skype: jjlopezcascales
e-mail...: javier.lo...@upct.es
website: http://www.upct.es/~biomac/javier.html


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[gmx-users] g_wham

[Jose Javier Lopez Cascales]

Hi guys,

I am facing some troubles when I am trying to use the code g_wham with
my Gromacs 3.3.

The input of g_wham was as follows:

> g_wham pull.pdo pull_1.pdo ... pull_10.pdo -o cabe.xvg -hist  histo.xvg

Then, the output that I received from g_wham is,

gunzip: stdin: not in gzip format
---
Program g_wham, VERSION 3.3
Source code file: gmx_wham.c, line: 90

Fatal error:
This does not appear to be a valid pdo file
---

Furthermore, we also introduced pull.pdo.gz instead of pull.pdo and
then, we obtained the following message,

Opening file pull.pdo.gz.
---
Program g_wham, VERSION 3.3
Source code file: gmx_wham.c, line: 90

Fatal error:
This does not appear to be a valid pdo file
---


May anyone help me with g_wham?

Thanks a lot in advance for your collaboration,

Regards

Javier Lopez

-- 

Dr. Jose Javier Lopez Cascales
Profesor Titular de Escuela Universitaria
Area de Quimica Fisica
Universidad Politecnica de Cartagena
Centro de Electroquimica y Materiales Inteligentes (CEMI) 
Campus de Alfonso XIII, Aulario II
30203 Cartagena, Murcia 
Spain 
 
Phone: +34-968-325567 
Fax..: +34-968-325931 
Skype: jjlopezcascales
e-mail...: [EMAIL PROTECTED] 
http://www.upct.es/electroquimica/laboratorio/javierc.htm 


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