[gmx-users] Re: Ryckeart Bellemans parameters for Fe coupled to cystines
shakya_79 at yahoo.com
Tue Dec 23 11:03:00 CET 2003
Hello Dr Anton,
The max force after EM (without
water) is 56.908 and with water it is as follows
Potential Energy = -6.57665e+07
Maximum force: 6.42835e+06
The value of Max force looks too high too me ..is it
the cause for the lincs warning?
Also i have tried both the tip3pgmx and flexspc waters
but both resulted in a lincs error .
With best regards
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