Re: [gmx-users] methylated HSP

ND1 NR3 -0.51 15 HD1 H 0.4416 CE1 CPH20.3217 HE1 HR2 0.1818 C C 0.5119 O O -0.51 20 From: Emma Ahlstrand Sent: Tuesday, July 04, 2017 7

Re: [gmx-users] methylated HSP

pdf attached now. --- Emma Ahlstrand PhD student Linnaeus University Faculty of Health and Life Sciences 391 82 Kalmar / 351 95 Växjö Sweden +46 772 28 80 00 Telephone exchange +46 480 44 61 52 Direct +46 739 05 71 86 Mobile emma.ahlstr

[gmx-users] methylated HSP

r atomtype for the nitrogen in the HIS/imidazole ring where a methyl group can be attached. I tried NG321, but then I ran into troubles when attaching to CPH1 and CPH2. Best regards, Emma --- Emma Ahlstrand PhD student Linnaeus Universi

[gmx-users] grompp_d and mdrun_d in gromacs 5.1.2

Hi, i wonder if there is a command for running with double precision in VERSION 5.1.2, like grompp_d in VERSION 4.6.5? Best regards, Emma --- Emma Ahlstrand PhD student Linnaeus University Faculty of Health and Life Sciences 391 82 Kalmar

[gmx-users] Changed order of molecules in top

that the topology makes an IMI first and then go on to the ZN and then probably the IMI and the two waters specified in the top-file. Why does it do that? And how do I correct it? Thanks in advance for help. -- Emma Ahlstrand PhD student Linnaeus University Faculty

Re: [gmx-users] Distance restraints does not work?

Thanks Justin. I was concerned about that the distance could increase so much above 0.4 (I had the feeling from the equation that the penalty was larger above up2(0.4)). 50.0000.4642269 100.0000.4505744 But anyway when I checked the interactions to Zn I found a competing