[gmx-users] Simulation with nbutanol

    8 CONECT   10    8 CONECT   11    8   12   13   14 CONECT   12   11 CONECT   13   11 CONECT   14   11   15 CONECT   15   14 END   Can you help me to solve my problem?   Thanks,   -- Juliana Angeiras Batista da Silva Laboratório de Química Teórica e Computacional Departamento de Química Fundam

Res: [gmx-users] Topology for nBuOH

c, line: 1166 Fatal error: Atomtype opls_111 not found Thanks, Juliana Angeiras B. da Silva. Laboratório de Química Teórica e Computacional Departamento de Química Fundamental Universidade Federal de Pernambuco Recife, PE - Brasil. De: Justin A. Lemkul Para: Discussi

[gmx-users] Topology for nBuOH

Hi, I'm trying to include parameters of n-butanol in the topology file (below) (i'm not using opls or other force field for butanol), but when i run the grompp program, I obtain the following message: Fatal error: Atomtype Hb not found How can I fix this problem? Thanks Topology file: ; Inc

[gmx-users] (no subject)

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[gmx-users] Input for n-butanol molecule

Hi, I'm having problem to prepare the archive molecule.itp for n-butanol below, [ moleculetype ] ; name  nrexcl BuOH    3  [ atoms ] ;   nr    type   resnr  residu    atom    cgnr    charge  mass 1  opls_079  1   BuOH HO 1   0.435 2  opls_078  1   BuOH  

[gmx-users] Cumulative number

cumulative number is calculate. Thanks, Juliana Angeiras Batista da Silva Laboratório de Química Teórica e Computacional Departamento de Química Fundamental Universidade Federal de Pernambuco. De: "chris.ne...@utoronto.ca" Para: gmx-users@gromacs.org Enviad

Re: [gmx-users] gmxtest rb1

Outubro de 2008, 6:10 Juliana Angeiras wrote: > > Hi all, > > I'm still having problems with the simple test in the directory rb1. I > have used gromacs 3.3.3 and gmxtest 3.3.3. The simple test in the > directory simple/rb1/ crashed. The complex test dec+water too, bu

[gmx-users] gmxtest rb1

Hi all,   I'm still having problems with the simple test in the directory rb1. I have used gromacs 3.3.3 and gmxtest 3.3.3. The simple test in the directory simple/rb1/ crashed. The complex test dec+water too, but the problem seems not too serious as the related in the wiki. The configuration a

[gmx-users] (no subject)

Hi all,   I'm still having problems with the simple test in the directory rb1. I have used gromacs 3.3.3 and gmxtest 3.3.3. The simple test in the directory simple/rb1/ crashed. The complex test dec+water too, but the problem seems not too serious as the related in the wiki. The configuration a

Re: [gmx-users] gmxtest

creveu: De: David van der Spoel <[EMAIL PROTECTED]> Assunto: Re: [gmx-users] gmxtest Para: "Discussion list for GROMACS users" Data: Segunda-feira, 13 de Outubro de 2008, 16:02 Juliana Angeiras wrote: > > Hi, > > I have installed in my pc centOS 5.2 with gcc 4.1.2

Re: [gmx-users] gmxtest

creveu: De: David van der Spoel <[EMAIL PROTECTED]> Assunto: Re: [gmx-users] gmxtest Para: "Discussion list for GROMACS users" Data: Segunda-feira, 13 de Outubro de 2008, 16:02 Juliana Angeiras wrote: > > Hi, > > I have installed in my pc centOS 5.2 with gcc 4.1.2

[gmx-users] gmxtest

Hi,   I have installed in my pc centOS 5.2 with gcc 4.1.2 and i had some problems when i had ran the gmxtest. The output is posted below: ./gmxtest.pl all *** glibc detected *** mdrun: realloc(): invalid next size: 0x09e070d0 *** === Backtrace: = /lib/libc.so.6[0xb0d440] /lib/libc.so.6