General

Profile

Paul van

Issues

Activity

06/24/2014

09:01 AM GROMACS Revision 638d2ebc: Increased precision of distance output
In some cases one wants better precision for distances, e.g. when
measuring short distances between atoms and vsites ...

09/10/2013

12:06 PM GROMACS Revision 3b3cfc0c: Replaced ChargeGenerationModel with int to make it compile with g++ (GCC) 4.7.2 20121109 (Red Hat 4.7.2-8)

12/03/2012

09:31 AM GROMACS Revision eab28979: added cast for strrchr to make it compile with c++

08/20/2012

08:19 AM GROMACS Revision ca89eede: Corrected G4 oxygen entry

08/18/2012

08:46 AM GROMACS Revision 7fe2ee3f: Added (indirect) check if the individual atoms are available

08/05/2012

05:14 PM GROMACS Revision 54b7f149: Used the exp values from Curtiss1997a (Table I) converted from kcal/mol to Hartree
07:47 AM GROMACS Revision d93495f3: Fixed missing digits in temperatures of atom H(0K)-H(298.15K) values

07/27/2012

07:39 AM GROMACS Revision aa8bb066: Added G4 atoms B, F, Si, P, S, Cl
Added all experimental data from Curtiss97 converted to Hartrees

07/22/2012

11:14 AM GROMACS Revision 385fa047: Added G2, G3, G4 & CBS-QB3 oxygen triplet & nitrogen quartet

06/04/2006

11:10 AM GROMACS Bug #84: g_order tool does not produce deut. order parameters
Created an attachment (id=43)
gmx_order.c patch against gromacs-3.3.1
The previous patch was against CVS release-3-3...

Also available in: Atom