[gmx-users] Relaxation / precision

David van der Spoel spoel at xray.bmc.uu.se
Wed Jan 9 16:58:17 CET 2002


first of all I fixed a bug in the conjugate gradients routine: the long 
range electrostatics (PME) wasn't initiated correctly, and hence long 
range forces were zero. Secondly, you have introduced a new residue (MYP)
which has the first proton very close to an aspartate, it seems that the 
repulsion between the nitrogen and the oxygens of the aspartate is not 
sufficient. Which type of N did you use for MYP?

Groeten, David.
Dr. David van der Spoel, 	Biomedical center, Dept. of Biochemistry
Husargatan 3, Box 576,  	75123 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://zorn.bmc.uu.se/~spoel

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