[gmx-users] Re: Solvent
d.kovalskyy at chem.rug.nl
Fri Feb 21 14:10:40 CET 2003
I'm sorry, i found a mistake.
I have few crystal waters I want them to be separated from bulk water. I
made a new entry for a molecultype X2O in rtp file were I preserved all
parameters of water from HOH but used another names for hydrogens like
XW1 and XW2. But I made a mistake: instead of using OW I used O for
oxygen atom and GROMACS consider it as carbonyl one. When I changed all
oxygens from O to OW in crystal waters X2O it works ok.
PhD Student Dmytro Kovalskyy
9747 AG Groningen
e-mail: d.kovalskyy at chem.rug.nl
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