[gmx-users] No Temperature Coupling to protein

Ricardo O. S. Soares ross_usp at yahoo.com.br
Thu Apr 22 20:53:51 CEST 2010

    Hi gmx users,

    I'd like to run a test simulation, in which the temperature coupling is not on for the protein, yet active for the solvent and ions.  If I specify in the tc-grps only "Non-protein", the grompp complains (Fatal error) that there are some atoms (the ones of the protein) out of the coupling group. Is there a way to do that in gromacs? 


 Ricardo O. S. Soares , MsC.
Group of Biological Physics - Department of Physics & Chemistry
Faculty of Pharmaceutical Sciences at Ribeirão Preto - University of São Paulo.
Av.do Café, S/N - ZIP:14040-903 - Ribeirão Preto, São Paulo,  Brazil.
Phone: +55 16 36024840.

ross_usp at yahoo.com.br,rsoares at fcfrp.usp.br

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