[gmx-developers] atom types case sensitive
David van der Spoel
spoel at xray.bmc.uu.se
Tue May 11 20:32:57 CEST 2010
On 5/11/10 6:23 PM, Berk Hess wrote:
> I have made the atom type names case sensitive, because a proper port
> of the Amber force fields requires this.
> I had to modify the ions.itp file of oplsaa, because there was a case
> If someone knows if case sensitivity for atom types (not atom names) could
> cause any issues, please tell me.
This is a strange Amber quirk I guess. Do they use this to distinguis
C-alpha and Calcium?
David van der Spoel, PhD, Professor of Biology
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
spoel at xray.bmc.uu.se spoel at gromacs.org http://xray.bmc.uu.se/~spoel
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