[gmx-users] Long range energy

[nicolas Dinter]

Here is the result of gmxcheck
Thanks
Nicolas

Reading file su17.tpr, VERSION 3.2.1 (single precision)
Reading file su18.tpr, VERSION 3.2.1 (single precision)
comparing inputrec
inputrec->nstxout (100 - 10)
inputrec->rlist (1.300000e+00 - 1.000000e+00)
inputrec->vdwtype (0 - 2)
comparing top
comparing idef
comparing ilist BONDS
comparing ilist G96BONDS
comparing ilist MORSE
comparing ilist CUBICBONDS
comparing ilist CONNBONDS
comparing ilist HARMONIC
comparing ilist ANGLES
comparing ilist G96ANGLES
comparing ilist CROSS_BOND_BOND
comparing ilist CROSS_BOND_ANGLE
comparing ilist UREY_BRADLEY
comparing ilist PDIHS
comparing ilist RBDIHS
comparing ilist FOURDIHS
comparing ilist IDIHS
comparing ilist PIDIHS
comparing ilist LJ14
comparing ilist COUL14
comparing ilist LJ
comparing ilist BHAM
comparing ilist LJLR
comparing ilist DISPCORR
comparing ilist SR
comparing ilist LR
comparing ilist POLARIZATION
comparing ilist WATERPOL
comparing ilist POSRES
comparing ilist DISRES
comparing ilist DRVIOL
comparing ilist ORIRES
comparing ilist ORDEV
comparing ilist ANGRES
comparing ilist ANGRESZ
comparing ilist DIHRES
comparing ilist DIHVIOL
comparing ilist CONSTR
comparing ilist CONSTRNC
comparing ilist SETTLE
comparing ilist DUMMY2
comparing ilist DUMMY3
comparing ilist DUMMY3FD
comparing ilist DUMMY3FAD
comparing ilist DUMMY3OUT
comparing ilist DUMMY4FD
comparing ilist EQM
comparing ilist EPOT
comparing ilist EKIN
comparing ilist ETOT
comparing ilist TEMP
comparing ilist PRES
comparing ilist DV/DL
comparing ilist DK/DL
comparing atoms
comparing block excl
comparing block CGS
comparing block MOLS
comparing block SBLOCKS
comparing box
comparing boxv
comparing pcoupl_mu
comparing x
comparing v

-----Original Message-----
From: gmx-users-bounces at gromacs.org
[mailto:gmx-users-bounces at gromacs.org]On Behalf Of Berk Hess
Sent: vendredi 30 juillet 2004 18:07
To: gmx-users at gromacs.org
Subject: RE: [gmx-users] Long range energy





>From: "nicolas Dinter" <dinter at rc.m-kagaku.co.jp>
>Reply-To: Discussion list for GROMACS users <gmx-users at gromacs.org>
>To: <gmx-users at gromacs.org>
>Subject: [gmx-users] Long range energy
>Date: Fri, 30 Jul 2004 17:36:26 +0900
>
>dear Gromacs users,
>
>I would like to know why when I run my calculation with vdwtype = cutt-off
>I
>don't have long range energies (LJLR,coulLR) and when I run it with exactly
>the same file switching the vdw to vdwtype = shift I have it.

This seems impossible, you must have changed something else as well.

Could you run gmxcheck -s1 ... -s2 ...
on both tpr files and mail the differences?

Berk.

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